8-(4-carboxypyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 622616
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1cc(C(=O)O)ccn1)CC2
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C16H19N3O5/c1-18-13(20)9-11(15(23)24)16(18)3-6-19(7-4-16)12-8-10(14(21)22)2-5-17-12/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GWCJZCDHHVQGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-carboxypyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(4-carboxypyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(4-carboxypyridin-2-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8944665
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6839428
• LogD (pH = 7.4): -5.3466287
• Log P: -1.7839426
• 摩尔折射率: 84.4925 cm^3
• 极化性: 31.729395 Å^3
• 极化表面积: 111.04 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: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.11
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 3