4-(4-methyl-1H-pyrazol-1-yl)-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 608069
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2C3(C2)CCCC3)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H25N3O3/c1-13-11-19-21(12-13)18(16(23)24)6-8-20(9-7-18)15(22)14-10-17(14)4-2-3-5-17/h11-12,14H,2-10H2,1H3,(H,23,24)
• InChIKey: XIIDLFMUWJGRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(spiro[2.4]hept-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.771691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.071505435
• LogD (pH = 7.4): -1.612372
• Log P: 1.566981
• 摩尔折射率: 99.672 cm^3
• 极化性: 34.257412 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3