8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 626474
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)Cl)C
• InChI: InChI=1S/C17H25ClN4O3/c1-4-13-11(15(18)21(3)19-13)10-22-7-5-17(6-8-22)12(16(24)25)9-14(23)20(17)2/h12H,4-10H2,1-3H3,(H,24,25)
• InChIKey: IZIKVZZWKALGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5001655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.440612
• LogD (pH = 7.4): -2.5938218
• Log P: -2.443732
• 摩尔折射率: 106.1215 cm^3
• 极化性: 36.545536 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4