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

• ChemBase编号: 684343
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)c4cc(F)ccc4)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H27FN4O/c24-18-5-3-8-20(12-18)28-14-16(13-25-28)21-11-17-15-26(19-6-1-2-7-19)22(29)23(17)9-4-10-27(21)23/h3,5,8,12-14,17,19,21H,1-2,4,6-7,9-11,15H2/t17-,21-,23-/m0/s1
• InChIKey: MOSVNNOYIUMEBV-HYVJGQCMSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-cyclopentyl-5-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-cyclopentyl-5-[1-(3-fluorophenyl)pyrazol-4-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]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): 0.7021977
• LogD (pH = 7.4): 2.474309
• Log P: 3.263962
• 摩尔折射率: 109.7946 cm^3
• 极化性: 42.656773 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3