8-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 353925
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H23ClN4O2/c1-13-17(14-3-5-15(21)6-4-14)22-23-18(13)19(27)25-9-7-20(8-10-25)11-16(26)24(2)12-20/h3-6H,7-12H2,1-2H3,(H,22,23)
• InChIKey: WBIVDHDZLQEANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0859377
• LogD (pH = 7.4): 2.0859132
• Log P: 2.08594
• 摩尔折射率: 105.666 cm^3
• 极化性: 40.87651 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.601645
• 质子受体: 3