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

• ChemBase编号: 422499
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(n[nH]c1)c1ccc(cc1)Cl)C)CCC2
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C19H21ClN4O/c1-23-11-13-9-16(24-8-2-7-19(13,24)18(23)25)15-10-21-22-17(15)12-3-5-14(20)6-4-12/h3-6,10,13,16H,2,7-9,11H2,1H3,(H,21,22)/t13-,16-,19-/m0/s1
• InChIKey: CAMVKCFEVSNVAD-AXHNFQJDSA-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-methyl-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-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-methylhexahydro-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): -0.46082905
• LogD (pH = 7.4): 1.2169888
• Log P: 2.622044
• 摩尔折射率: 98.0597 cm^3
• 极化性: 38.906174 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2