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

• ChemBase编号: 524525
• 分子式: C25H24ClFN4O
• 平均质量: 450.9356632
• 单一同位素质量: 450.16226731
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1ccc(cc1)F)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H24ClFN4O/c26-20-4-1-3-17(11-20)14-29-16-19-12-23(30-10-2-9-25(19,30)24(29)32)18-13-28-31(15-18)22-7-5-21(27)6-8-22/h1,3-8,11,13,15,19,23H,2,9-10,12,14,16H2/t19-,23-,25-/m0/s1
• InChIKey: NWSAPOCKJSWLBV-QXWFJRNPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[1-(4-fluorophenyl)pyrazol-4-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[1-(4-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): 1.7005757
• LogD (pH = 7.4): 3.471188
• Log P: 4.2377777
• 摩尔折射率: 122.7988 cm^3
• 极化性: 47.475376 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: 4.77
• LOG S: -5.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4