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

• ChemBase编号: 634215
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-21-16(23)11-13(18(25)26)19(21)6-8-22(9-7-19)17(24)15-10-12-4-2-3-5-14(12)20-15/h2-5,10,13,20H,6-9,11H2,1H3,(H,25,26)
• InChIKey: GAJJKNJOEJYVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2243314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2225629
• LogD (pH = 7.4): -2.9436352
• Log P: 0.073125474
• 摩尔折射率: 94.4869 cm^3
• 极化性: 37.065945 Å^3
• 极化表面积: 93.71 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.73
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2