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

• ChemBase编号: 746499
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C1(=O)[C@@]23N([C@H](c4n(ccc4)c4cnccc4)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1cccnc1)C1CCCC1
• InChI: InChI=1S/C23H28N4O/c28-22-23-10-5-13-27(23)21(14-17(23)16-26(22)18-6-1-2-7-18)20-9-4-12-25(20)19-8-3-11-24-15-19/h3-4,8-9,11-12,15,17-18,21H,1-2,5-7,10,13-14,16H2/t17-,21-,23-/m0/s1
• InChIKey: TWJDZVPRXOGBGO-HYVJGQCMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[1-(pyridin-3-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[1-(3-pyridinyl)-1H-pyrrol-2-yl]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): -0.32591125
• LogD (pH = 7.4): 1.614785
• Log P: 2.6992888
• 摩尔折射率: 118.6895 cm^3
• 极化性: 43.020374 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3