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(14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol hydrochloride
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ChemBase ID:
130761
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Molecular Formular:
C17H20ClNO3
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Molecular Mass:
321.7986
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Monoisotopic Mass:
321.11317119
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SMILES and InChIs
SMILES:
CN1CCC23c4c5ccc(c4OC2[C@H](C=CC3C1C5)O)O.Cl
Canonical SMILES:
O[C@H]1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O.Cl
InChI:
InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10?,11?,13-,16?,17?;/m0./s1
InChIKey:
XCKKIKBIPZJUET-MXXLTCJRSA-N
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Cite this record
CBID:130761 http://www.chembase.cn/molecule-130761.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol hydrochloride
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IUPAC Traditional name
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(14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol hydrochloride
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Synonyms
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Morphine-d3 hydrochloride solution
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Morphine-d3 hydrochloride trihydrate
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吗啡-d3 盐酸盐 溶液
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7,8-二脱氢-4,5-环氧-17-(甲基-d3)吗啡喃-3,6-二醇
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吗啡-d3 盐酸盐 三水合物
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CAS Number
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EC Number
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MDL Number
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MFCD00150764
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MFCD00133542
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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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10.2556095
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.0906866
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LogD (pH = 7.4)
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-0.60061675
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Log P
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0.8952108
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Molar Refractivity
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80.1224 cm3
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Polarizability
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30.698988 Å3
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Polar Surface Area
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52.93 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent