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

• ChemBase编号: 787396
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cnccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccnc1
• InChI: InChI=1S/C21H22ClN3O/c22-18-6-1-4-15(10-18)13-24-14-17-11-19(16-5-2-8-23-12-16)25-9-3-7-21(17,25)20(24)26/h1-2,4-6,8,10,12,17,19H,3,7,9,11,13-14H2/t17-,19-,21-/m0/s1
• InChIKey: AUKRKTTWTCKFOC-CUWPLCDZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(pyridin-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-(pyridin-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-(3-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): 0.07247682
• LogD (pH = 7.4): 1.8443131
• Log P: 2.791585
• 摩尔折射率: 102.0638 cm^3
• 极化性: 39.842308 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: 2.88
• LOG S: -3.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3