6'-carbamoyl-2'-oxo-7'-(pyrrolidin-1-yl)-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-quinoline]-3-carboxylic acid

• ChemBase编号: 599021
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(cc2c(C3(CC(C3)C(=O)O)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1Nc2cc(N3CCCC3)c(cc2C2(C1)CC(C2)C(=O)O)C(=O)N
• InChI: InChI=1S/C18H21N3O4/c19-16(23)11-5-12-13(6-14(11)21-3-1-2-4-21)20-15(22)9-18(12)7-10(8-18)17(24)25/h5-6,10H,1-4,7-9H2,(H2,19,23)(H,20,22)(H,24,25)
• InChIKey: QHHJCUYXJGBEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-carbamoyl-2'-oxo-7'-(pyrrolidin-1-yl)-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-quinoline]-3-carboxylic acid
• IUPAC传统名: 6'-carbamoyl-2'-oxo-7'-(pyrrolidin-1-yl)-1',3'-dihydrospiro[cyclobutane-1,4'-quinoline]-3-carboxylic acid
• 别名: 6'-(aminocarbonyl)-2'-oxo-7'-pyrrolidin-1-yl-2',3'-dihydro-1'H-spiro[cyclobutane-1,4'-quinoline]-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7475848
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0975665
• LogD (pH = 7.4): -2.6210444
• Log P: 0.55915916
• 摩尔折射率: 93.2963 cm^3
• 极化性: 34.15565 Å^3
• 极化表面积: 112.73 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: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.29
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 3