(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(6-methylpyridin-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 320947
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(ccc1)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(n1)C
• InChI: InChI=1S/C22H24ClN3O/c1-15-5-2-8-19(24-15)20-12-17-14-25(13-16-6-3-7-18(23)11-16)21(27)22(17)9-4-10-26(20)22/h2-3,5-8,11,17,20H,4,9-10,12-14H2,1H3/t17-,20-,22-/m0/s1
• InChIKey: RFGPDLUKSKOFES-XJABCFGWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(6-methylpyridin-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(6-methylpyridin-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(6-methyl-2-pyridinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0531476
• LogD (pH = 7.4): 2.7355387
• Log P: 3.1566162
• 摩尔折射率: 106.2082 cm^3
• 极化性: 41.608097 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.38
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3