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

• ChemBase编号: 775356
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1cnc(nc1)c1ccc(cc1)OC)CCC3
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C26H26N4O2/c1-32-22-10-8-18(9-11-22)24-27-15-19(16-28-24)23-14-20-17-29(21-6-3-2-4-7-21)25(31)26(20)12-5-13-30(23)26/h2-4,6-11,15-16,20,23H,5,12-14,17H2,1H3/t20-,23-,26-/m0/s1
• InChIKey: AJEWBFMHNKHYBH-CHZKFRDHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2-(4-methoxyphenyl)pyrimidin-5-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[2-(4-methoxyphenyl)pyrimidin-5-yl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(4-methoxyphenyl)-5-pyrimidinyl]-2-phenylhexahydro-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): 0.95310014
• LogD (pH = 7.4): 2.7283201
• Log P: 3.4317617
• 摩尔折射率: 133.1195 cm^3
• 极化性: 48.038986 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3