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

• ChemBase编号: 633550
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1cc(OC)ccc1)c1cc(c(cc1)OC)COC)CCC3
• Canonical SMILES: COCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C25H30N2O4/c1-29-16-18-12-17(8-9-23(18)31-3)22-13-19-15-26(20-6-4-7-21(14-20)30-2)24(28)25(19)10-5-11-27(22)25/h4,6-9,12,14,19,22H,5,10-11,13,15-16H2,1-3H3/t19-,22-,25-/m0/s1
• InChIKey: UMITYNODAYRZOE-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-(3-methoxyphenyl)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): 0.35204193
• LogD (pH = 7.4): 2.1233017
• Log P: 2.8991323
• 摩尔折射率: 119.0744 cm^3
• 极化性: 46.4331 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3