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

• ChemBase编号: 395020
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(=O)[C@@]23N([C@H](c4cc(c(c(c4)OC)OC)OC)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-27-19-11-15(12-20(28-2)21(19)29-3)18-13-16-14-24(17-7-4-5-8-17)22(26)23(16)9-6-10-25(18)23/h11-12,16-18H,4-10,13-14H2,1-3H3/t16-,18-,23-/m0/s1
• InChIKey: DGCBXHNBNNFAJA-CEXJFXJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20141165
• LogD (pH = 7.4): 1.9497741
• Log P: 2.5624278
• 摩尔折射率: 110.6061 cm^3
• 极化性: 43.48892 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.88
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2