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

• ChemBase编号: 771460
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)COCC)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: CCOCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H34N2O4/c1-4-33-18-21-14-20(8-11-25(21)32-3)24-15-22-17-28(16-19-6-9-23(31-2)10-7-19)26(30)27(22)12-5-13-29(24)27/h6-11,14,22,24H,4-5,12-13,15-18H2,1-3H3/t22-,24-,27-/m0/s1
• InChIKey: TUNKBQBYOXPBJY-DPPGTGKWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(4-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(ethoxymethyl)-4-methoxyphenyl]-2-(4-methoxybenzyl)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): 0.56886506
• LogD (pH = 7.4): 2.3379295
• Log P: 3.322455
• 摩尔折射率: 128.658 cm^3
• 极化性: 50.125576 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.67
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4