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

• ChemBase编号: 417603
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(cncc5)ccc4)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1ccnc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H27N3O/c31-26-27-10-4-12-30(27)25(24-8-3-7-20-16-28-11-9-23(20)24)15-21(27)17-29(26)22-13-18-5-1-2-6-19(18)14-22/h1-3,5-9,11,16,21-22,25H,4,10,12-15,17H2/t21-,25-,27-/m0/s1
• InChIKey: QPDNJXWSOZMUFH-NOOLENRPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(isoquinolin-5-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(isoquinolin-5-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-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): 0.25555164
• LogD (pH = 7.4): 1.79153
• Log P: 3.5653338
• 摩尔折射率: 121.444 cm^3
• 极化性: 48.50414 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2