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

• ChemBase编号: 609536
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(=O)n(cc1)CC)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H23N3O5/c1-3-20-7-4-12(10-15(20)23)16(24)21-8-5-18(6-9-21)13(17(25)26)11-14(22)19(18)2/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3,(H,25,26)
• InChIKey: PJAYSXHFUOSUJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.193322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8690934
• LogD (pH = 7.4): -4.582069
• Log P: -1.5440665
• 摩尔折射率: 93.8985 cm^3
• 极化性: 35.466408 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.27
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 3