2-acetyl-8-(6-chloroquinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 578580
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc3c(cc(cc3)Cl)cc1)CC2)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H22ClN3O3/c1-13(25)24-12-20(11-17(24)19(26)27)6-8-23(9-7-20)18-5-2-14-10-15(21)3-4-16(14)22-18/h2-5,10,17H,6-9,11-12H2,1H3,(H,26,27)
• InChIKey: BJZPJLIVBHRKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(6-chloroquinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(6-chloroquinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(6-chloro-2-quinolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7686107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0003338
• LogD (pH = 7.4): -0.4963266
• Log P: 1.5022627
• 摩尔折射率: 102.5629 cm^3
• 极化性: 40.470528 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: 1.06
• LOG S: -2.93
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2