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

• ChemBase编号: 858331
• 分子式: C25H24ClN3O
• 平均质量: 417.93056
• 单一同位素质量: 417.16079008
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(cncc3)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1ccnc2
• InChI: InChI=1S/C25H24ClN3O/c26-20-6-1-4-17(12-20)15-28-16-19-13-23(29-11-3-9-25(19,29)24(28)30)22-7-2-5-18-14-27-10-8-21(18)22/h1-2,4-8,10,12,14,19,23H,3,9,11,13,15-16H2/t19-,23-,25-/m0/s1
• InChIKey: INPKDKJFQQHZJS-QXWFJRNPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(isoquinolin-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(isoquinolin-5-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(5-isoquinolinyl)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): 0.50275314
• LogD (pH = 7.4): 2.0763767
• Log P: 3.7810616
• 摩尔折射率: 118.514 cm^3
• 极化性: 47.36725 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: 4.05
• LOG S: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3