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

• ChemBase编号: 382444
• 分子式: C26H27FN4O
• 平均质量: 430.5171832
• 单一同位素质量: 430.21688972
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1ccc(cc1)F)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C26H27FN4O/c1-18-5-2-3-6-19(18)15-29-17-21-13-24(30-12-4-11-26(21,30)25(29)32)20-14-28-31(16-20)23-9-7-22(27)8-10-23/h2-3,5-10,14,16,21,24H,4,11-13,15,17H2,1H3/t21-,24-,26-/m0/s1
• InChIKey: YTUJUIGRJNUUQD-CVJWPJSTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(4-fluorophenyl)-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-(4-fluorophenyl)pyrazol-4-yl]-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(4-fluorophenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5585626
• LogD (pH = 7.4): 3.331846
• Log P: 4.147155
• 摩尔折射率: 123.0352 cm^3
• 极化性: 47.37038 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4