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

• ChemBase编号: 510383
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1c3c(ncc1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H21N3O3/c1-21-17(23)12-14(18(24)25)19(21)7-10-22(11-8-19)16-6-9-20-15-5-3-2-4-13(15)16/h2-6,9,14H,7-8,10-12H2,1H3,(H,24,25)
• InChIKey: VMKFTOZMILUDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2278943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.533048
• LogD (pH = 7.4): -0.6339227
• Log P: -0.54561895
• 摩尔折射率: 93.001 cm^3
• 极化性: 36.74981 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2