1-methyl-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 518842
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H23N3O3/c1-22-18(24)12-16(19(25)26)20(22)7-10-23(11-8-20)13-14-4-2-6-17-15(14)5-3-9-21-17/h2-6,9,16H,7-8,10-13H2,1H3,(H,25,26)
• InChIKey: KODFXRLROQNQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0635395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8859705
• LogD (pH = 7.4): -1.880846
• Log P: -1.8763254
• 摩尔折射率: 97.1151 cm^3
• 极化性: 38.981216 Å^3
• 极化表面积: 73.74 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: 1.19
• LOG S: -2.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3