2-oxo-8-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 526147
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCc1ncccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C17H22N4O4/c22-14-9-13(16(24)25)17(20-14)4-7-21(8-5-17)11-15(23)19-10-12-3-1-2-6-18-12/h1-3,6,13H,4-5,7-11H2,(H,19,23)(H,20,22)(H,24,25)
• InChIKey: CPVWOGIULOGFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4980512
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.406761
• LogD (pH = 7.4): -4.785637
• Log P: -4.417007
• 摩尔折射率: 88.4215 cm^3
• 极化性: 34.60213 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.75
• LOG S: -0.24
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5