3-(7-chloro-4-hydroxyquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 483902
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C20H22ClN3O3/c21-13-1-2-14-16(11-13)23-12-15(18(14)26)19(27)24-9-6-20(7-10-24)4-3-17(25)22-8-5-20/h1-2,11-12H,3-10H2,(H,22,25)(H,23,26)
• InChIKey: AJLNRAOZOZPHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-4-hydroxyquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(7-chloro-4-hydroxyquinoline-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(7-chloro-4-hydroxyquinolin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.884639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3287065
• LogD (pH = 7.4): 2.3151984
• Log P: 2.3289008
• 摩尔折射率: 102.6572 cm^3
• 极化性: 40.433167 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.92
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1