8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 464930
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(cc(nc1)C)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C17H23N3O3/c1-11-7-12(2)18-9-13(11)15(21)20-5-3-17(4-6-20)8-14(16(22)23)19-10-17/h7,9,14,19H,3-6,8,10H2,1-2H3,(H,22,23)
• InChIKey: QTEVBZFRUJCXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3751413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2986054
• LogD (pH = 7.4): -2.0782108
• Log P: -2.0756454
• 摩尔折射率: 85.8764 cm^3
• 极化性: 32.97837 Å^3
• 极化表面积: 82.53 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: -0.34
• LOG S: -4.6
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2