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

• ChemBase编号: 385324
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(ccc(c1)OC)F)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC)F
• InChI: InChI=1S/C24H27FN2O3/c1-29-18-8-9-20(25)19(13-18)21-12-17-15-26(14-16-6-3-4-7-22(16)30-2)23(28)24(17)10-5-11-27(21)24/h3-4,6-9,13,17,21H,5,10-12,14-15H2,1-2H3/t17-,21-,24-/m0/s1
• InChIKey: XMBQAQFJJRDWMU-JBUDQFAYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-fluoro-5-methoxyphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-fluoro-5-methoxyphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-fluoro-5-methoxyphenyl)-2-(2-methoxybenzyl)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): 1.1829686
• LogD (pH = 7.4): 2.8436236
• Log P: 3.232572
• 摩尔折射率: 112.5587 cm^3
• 极化性: 43.57585 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: 3.78
• LOG S: -3.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3