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

• ChemBase编号: 387574
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(O)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O2/c23-18-6-1-4-15(10-18)13-24-14-17-12-20(16-5-2-7-19(26)11-16)25-9-3-8-22(17,25)21(24)27/h1-2,4-7,10-11,17,20,26H,3,8-9,12-14H2/t17-,20-,22-/m0/s1
• InChIKey: MJXFYYBZMXHEGN-XJABCFGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.451137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9873805
• LogD (pH = 7.4): 2.753493
• Log P: 3.4770358
• 摩尔折射率: 106.2016 cm^3
• 极化性: 41.345898 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: 3.71
• LOG S: -3.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3