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

• ChemBase编号: 401798
• 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](c4c(c(c(cc4)OC)OC)OC)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-28-20-11-10-18(21(29-2)22(20)30-3)19-14-16-15-25(17-8-5-4-6-9-17)23(27)24(16)12-7-13-26(19)24/h4-6,8-11,16,19H,7,12-15H2,1-3H3/t16-,19-,24-/m0/s1
• InChIKey: RTVCQUTZMWCGFS-UXSWERMXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-phenyl-5-(2,3,4-trimethoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-phenyl-5-(2,3,4-trimethoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-phenyl-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): 0.77068615
• LogD (pH = 7.4): 2.4480004
• Log P: 2.8656843
• 摩尔折射率: 113.9705 cm^3
• 极化性: 44.58578 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: -3.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2