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

• ChemBase编号: 458212
• 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]1c1c(n[nH]c1)c1cc(F)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H24ClFN4O/c26-19-6-1-4-16(10-19)14-30-15-18-12-22(31-9-3-8-25(18,31)24(30)32)21-13-28-29-23(21)17-5-2-7-20(27)11-17/h1-2,4-7,10-11,13,18,22H,3,8-9,12,14-15H2,(H,28,29)/t18-,22-,25-/m0/s1
• InChIKey: RAIPEJBCNOERGN-PZGSVQSZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[3-(3-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-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.382793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5381205
• LogD (pH = 7.4): 3.270204
• Log P: 4.489219
• 摩尔折射率: 122.8887 cm^3
• 极化性: 48.14907 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4