3-chloro-6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid

• ChemBase编号: 344189
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: n1c(C(=O)O)c(ccc1N1CCC2(N(CCN(C2)C)C)CC1)Cl
• Canonical SMILES: CN1CCN(CC21CCN(CC2)c1ccc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C16H23ClN4O2/c1-19-9-10-20(2)16(11-19)5-7-21(8-6-16)13-4-3-12(17)14(18-13)15(22)23/h3-4H,5-11H2,1-2H3,(H,22,23)
• InChIKey: WGAWDSXVRCDGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)pyridine-2-carboxylic acid

理论计算性质

JChem

• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 1.1332505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2610579
• LogD (pH = 7.4): -0.838128
• Log P: -0.8435931
• 摩尔折射率: 91.723 cm^3
• 极化性: 34.839245 Å^3

Provided by Chembridge

• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.14