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

• ChemBase编号: 510329
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(=O)[C@@]23N([C@H](c4cc(c(c(c4)OC)OC)OC)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-28-20-12-16(13-21(29-2)22(20)30-3)19-14-17-15-25(18-8-5-4-6-9-18)23(27)24(17)10-7-11-26(19)24/h4-6,8-9,12-13,17,19H,7,10-11,14-15H2,1-3H3/t17-,19-,24-/m0/s1
• InChIKey: PXSLAQHKSZQBJO-KDLAUNOPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-phenyl-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): 0.645836
• LogD (pH = 7.4): 2.3621213
• Log P: 2.8656843
• 摩尔折射率: 113.9705 cm^3
• 极化性: 44.58556 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: 3.52
• LOG S: -3.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2