(3aR,5R,6S,7aS)-2-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 644762
• 分子式: C19H28ClNO4
• 平均质量: 369.88292
• 单一同位素质量: 369.17068606
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H28ClNO4/c1-11(2)25-19-14(4-15(20)7-18(19)24-3)10-21-8-12-5-16(22)17(23)6-13(12)9-21/h4,7,11-13,16-17,22-23H,5-6,8-10H2,1-3H3/t12-,13+,16+,17-
• InChIKey: NZTCAWBYMJAEBX-GANFFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-(5-chloro-2-isopropoxy-3-methoxybenzyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16320443
• LogD (pH = 7.4): 1.5582957
• Log P: 2.07626
• 摩尔折射率: 98.4143 cm^3
• 极化性: 38.81302 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.75
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5