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

• ChemBase编号: 530829
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OC)cccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-28-21-10-5-3-8-17(21)15-25-16-18-14-20(19-9-4-6-11-22(19)29-2)26-13-7-12-24(18,26)23(25)27/h3-6,8-11,18,20H,7,12-16H2,1-2H3/t18-,20-,24-/m0/s1
• InChIKey: FQVBCOPWAVYPFV-WXVUKLJWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-(2-methoxyphenyl)hexahydro-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): 0.35917354
• LogD (pH = 7.4): 2.1300797
• Log P: 3.0898702
• 摩尔折射率: 112.3423 cm^3
• 极化性: 43.916466 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3