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

• ChemBase编号: 676782
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(OC)ccc4)OC)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-26-19-10-5-9-17(20(19)27-2)18-13-15-14-23(16-7-3-4-8-16)21(25)22(15)11-6-12-24(18)22/h5,9-10,15-16,18H,3-4,6-8,11-14H2,1-2H3/t15-,18-,22-/m0/s1
• InChIKey: KLIRHTVAZSMUGW-VPKVUBIPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(2,3-dimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(2,3-dimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(2,3-dimethoxyphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2093116
• LogD (pH = 7.4): 1.9778616
• Log P: 2.720099
• 摩尔折射率: 104.1429 cm^3
• 极化性: 40.96304 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2