8-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 330241
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(c([nH]c3cc1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C21H25N3O4/c1-12-13(2)22-17-5-4-14(10-15(12)17)19(26)24-8-6-21(7-9-24)16(20(27)28)11-18(25)23(21)3/h4-5,10,16,22H,6-9,11H2,1-3H3,(H,27,28)
• InChIKey: DWFKMIYGPXSBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5782146
• LogD (pH = 7.4): -2.2526748
• Log P: 0.86610705
• 摩尔折射率: 104.8003 cm^3
• 极化性: 40.578934 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: 0.85
• LOG S: -2.72
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2