(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(4-hydroxy-3,5-dimethylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 692734
• 分子式: C24H27ClN2O2
• 平均质量: 410.93638
• 单一同位素质量: 410.17610579
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(c(c1)C)O)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C24H27ClN2O2/c1-15-9-18(10-16(2)22(15)28)21-12-19-14-26(13-17-5-3-6-20(25)11-17)23(29)24(19)7-4-8-27(21)24/h3,5-6,9-11,19,21,28H,4,7-8,12-14H2,1-2H3/t19-,21-,24-/m0/s1
• InChIKey: FEYXMNNTJCCHRH-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(4-hydroxy-3,5-dimethylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(4-hydroxy-3,5-dimethylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(4-hydroxy-3,5-dimethylphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.222108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6867005
• LogD (pH = 7.4): 3.3822887
• Log P: 4.5181117
• 摩尔折射率: 116.284 cm^3
• 极化性: 44.875717 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3