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

• ChemBase编号: 521162
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: C1(=O)[C@@]23N([C@H](c4c(n[nH]c4)c4ccc(cc4)Cl)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H27ClN4O/c24-17-8-6-15(7-9-17)21-19(13-25-26-21)20-12-16-14-27(18-4-1-2-5-18)22(29)23(16)10-3-11-28(20)23/h6-9,13,16,18,20H,1-5,10-12,14H2,(H,25,26)/t16-,20-,23-/m0/s1
• InChIKey: SLXWGUUHYCRUHN-GRWTVWFQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9501478
• LogD (pH = 7.4): 2.6550167
• Log P: 3.9767458
• 摩尔折射率: 114.4729 cm^3
• 极化性: 45.545567 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3