8-cyclopropanecarbonyl-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 728000
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCN(C(=O)C2CC2)CC3)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H26N4O4/c1-12-9-14(21(2)20-12)17(25)23-11-19(10-15(23)18(26)27)5-7-22(8-6-19)16(24)13-3-4-13/h9,13,15H,3-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: XVCYKNJPMXYPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(2,5-dimethylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5171192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1534617
• LogD (pH = 7.4): -3.5365937
• Log P: -0.32062608
• 摩尔折射率: 108.7381 cm^3
• 极化性: 37.085995 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.77
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3