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

• ChemBase编号: 324759
• 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](c4c(cc(c(c4)OC)OC)OC)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1)OC
• InChI: InChI=1S/C23H32N2O4/c1-27-19-13-21(29-3)20(28-2)12-17(19)18-11-15-14-24(16-7-4-5-8-16)22(26)23(15)9-6-10-25(18)23/h12-13,15-16,18H,4-11,14H2,1-3H3/t15-,18-,23-/m0/s1
• InChIKey: XFUOXTZEDKGEMW-WIRVKHDMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-(2,4,5-trimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-(2,4,5-trimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(2,4,5-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): 0.35647836
• LogD (pH = 7.4): 2.06892
• Log P: 2.5624278
• 摩尔折射率: 110.6061 cm^3
• 极化性: 43.486748 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: 2.99
• LOG S: -3.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2