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

• ChemBase编号: 412446
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)[C@@]23N([C@H](c4c(cc(cc4)OC)OC)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-27-18-9-10-19(21(14-18)28-2)20-13-16-15-24(17-7-4-3-5-8-17)22(26)23(16)11-6-12-25(20)23/h3-5,7-10,14,16,20H,6,11-13,15H2,1-2H3/t16-,20-,23-/m0/s1
• InChIKey: YCVXJONLPPXHOB-GRWTVWFQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2,4-dimethoxyphenyl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2,4-dimethoxyphenyl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2,4-dimethoxyphenyl)-2-phenylhexahydro-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): 0.65458506
• LogD (pH = 7.4): 2.4043436
• Log P: 3.0233555
• 摩尔折射率: 107.5073 cm^3
• 极化性: 42.064198 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: 4.22
• LOG S: -3.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2