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(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate hydrate dihydrochloride
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ChemBase ID:
156067
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Molecular Formular:
C29H42Cl2FN3O4
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Molecular Mass:
586.5658832
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Monoisotopic Mass:
585.25364042
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SMILES and InChIs
SMILES:
CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc1[nH]c2ccccc2n1)OC(=O)COC)F.O.Cl.Cl
Canonical SMILES:
COCC(=O)O[C@]1(CCN(CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F.O.Cl.Cl
InChI:
InChI=1S/C29H38FN3O3.2ClH.H2O/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H;1H2/t28-,29-;;;/m0.../s1
InChIKey:
IZSWBBGKLWFDOC-YKXHUFBBSA-N
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Cite this record
CBID:156067 http://www.chembase.cn/molecule-156067.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate hydrate dihydrochloride
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IUPAC Traditional name
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mibefradil hydrate dihydrochloride
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Synonyms
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(1S,2S)-2-[2[[3-(2-Benzimidazolyl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate dihydrochloride hydrate
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Ro 40-5967 hydrate
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Mibefradil dihydrochloride hydrate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.543808
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.2434295
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LogD (pH = 7.4)
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2.7534637
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Log P
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5.1569924
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Molar Refractivity
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139.7308 cm3
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Polarizability
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55.523674 Å3
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Polar Surface Area
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67.45 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
M5441
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Biochem/physiol Actions Ro 40-5967 is a T-type Ca2+ channel blocker; antihypertensive. |
PATENTS
PATENTS
PubChem Patent
Google Patent