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(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride
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ChemBase ID:
166430
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Molecular Formular:
C21H25ClN2O4S
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Molecular Mass:
436.9522
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Monoisotopic Mass:
436.12235597
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SMILES and InChIs
SMILES:
c1(ccc(cc1)[C@H]1[C@H](C(=O)N(c2c(S1)cccc2)CCN(C)C)OC(=O)C)O.Cl
Canonical SMILES:
CN(CCN1c2ccccc2S[C@H]([C@H](C1=O)OC(=O)C)c1ccc(cc1)O)C.Cl
InChI:
InChI=1S/C21H24N2O4S.ClH/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3;/h4-11,19-20,25H,12-13H2,1-3H3;1H/t19-,20+;/m1./s1
InChIKey:
ZNPGBHQQNJBDCH-FDOHDBATSA-N
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Cite this record
CBID:166430 http://www.chembase.cn/molecule-166430.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride
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IUPAC Traditional name
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(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate hydrochloride
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Synonyms
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(2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-one Hydrochloride
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(2S-cis)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-one Hydrochloride
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O-Desmethyl Diltiazem Hydrochloride
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.5085125
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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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-0.033808757
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LogD (pH = 7.4)
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1.7367845
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Log P
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2.4000847
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Molar Refractivity
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109.884 cm3
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Polarizability
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42.908062 Å3
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Polar Surface Area
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70.08 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent