8-(4-chloro-1H-pyrazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 378543
• 分子式: C14H19ClN4O3
• 平均质量: 326.77866
• 单一同位素质量: 326.11456817
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(c[nH]n1)Cl
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C14H19ClN4O3/c1-18-8-14(6-10(18)13(21)22)2-4-19(5-3-14)12(20)11-9(15)7-16-17-11/h7,10H,2-6,8H2,1H3,(H,16,17)(H,21,22)
• InChIKey: ZTVKFSQWHCDILR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.063553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0836568
• LogD (pH = 7.4): -2.0853043
• Log P: -2.083671
• 摩尔折射率: 81.8155 cm^3
• 极化性: 31.033983 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -4.66
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2