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

• ChemBase编号: 454130
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1c(OC)cccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C27H30N4O2/c1-19-8-3-4-9-20(19)16-29-18-22-14-24(30-13-7-12-27(22,30)26(29)32)21-15-28-31(17-21)23-10-5-6-11-25(23)33-2/h3-6,8-11,15,17,22,24H,7,12-14,16,18H2,1-2H3/t22-,24-,27-/m0/s1
• InChIKey: XZVDFZDEICRLJJ-DPPGTGKWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(2-methoxyphenyl)pyrazol-4-yl]-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-2-(2-methylbenzyl)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): 1.2819934
• LogD (pH = 7.4): 3.0542607
• Log P: 3.8467815
• 摩尔折射率: 129.282 cm^3
• 极化性: 50.254456 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.72
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4