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

• ChemBase编号: 522499
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(c(cc4)OC)OC)OC)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N2O4/c1-31-23-10-9-21(24(32-2)25(23)33-3)22-15-19-16-28(26(30)27(19)11-6-12-29(22)27)20-13-17-7-4-5-8-18(17)14-20/h4-5,7-10,19-20,22H,6,11-16H2,1-3H3/t19-,22-,27-/m0/s1
• InChIKey: HBLPWUFQUNMZIL-JNMBUGSCSA-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-(2,3,4-trimethoxyphenyl)-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-(2,3,4-trimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-(2,3,4-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): 1.053023
• LogD (pH = 7.4): 2.7815492
• Log P: 3.3205156
• 摩尔折射率: 126.5403 cm^3
• 极化性: 49.390076 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: 3.15
• LOG S: -4.17
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2