7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 838336
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H19ClN4O3/c1-11-14(12-3-5-13(19)6-4-12)20-21-15(11)16(24)23-8-7-18(10-23)9-22(2)17(25)26-18/h3-6H,7-10H2,1-2H3,(H,20,21)
• InChIKey: JUGOQVQMJYQFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 11.588229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2112389
• LogD (pH = 7.4): 2.2112134
• Log P: 2.2112408
• 摩尔折射率: 97.506 cm^3
• 极化性: 37.91839 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2