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

• ChemBase编号: 385889
• 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(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H23N3O3/c1-22-18(24)12-16(19(25)26)20(22)8-10-23(11-9-20)13-15-7-6-14-4-2-3-5-17(14)21-15/h2-7,16H,8-13H2,1H3,(H,25,26)
• InChIKey: NNOMNYJZHKKEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8079967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7707306
• LogD (pH = 7.4): -1.8948525
• Log P: -1.770192
• 摩尔折射率: 96.5929 cm^3
• 极化性: 38.981632 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