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

• ChemBase编号: 421718
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1nccc2c1cccc2)C
• InChI: InChI=1S/C20H21N3O4/c1-22-16(24)12-15(19(26)27)20(22)7-10-23(11-8-20)18(25)17-14-5-3-2-4-13(14)6-9-21-17/h2-6,9,15H,7-8,10-12H2,1H3,(H,26,27)
• InChIKey: DJCLNWGHASBHDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9718938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3268603
• LogD (pH = 7.4): -2.964299
• Log P: 0.21201701
• 摩尔折射率: 97.4442 cm^3
• 极化性: 38.46977 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 0.35
• LOG S: -3.49
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2