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

• ChemBase编号: 575956
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCc1ncccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCc1ccccn1)C
• InChI: InChI=1S/C17H23N3O3/c1-19-15(21)12-14(16(22)23)17(19)6-10-20(11-7-17)9-5-13-4-2-3-8-18-13/h2-4,8,14H,5-7,9-12H2,1H3,(H,22,23)
• InChIKey: CLPHHTHHTLXAGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0491014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.940971
• LogD (pH = 7.4): -2.9513352
• Log P: -2.9323921
• 摩尔折射率: 85.2141 cm^3
• 极化性: 33.263668 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.82
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4