2-(7-chloro-4-hydroxyquinoline-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 841317
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H20ClN3O3/c1-22-7-2-5-19(18(22)26)6-8-23(11-19)17(25)14-10-21-15-9-12(20)3-4-13(15)16(14)24/h3-4,9-10H,2,5-8,11H2,1H3,(H,21,24)
• InChIKey: SMGXXGHZUKIQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-4-hydroxyquinoline-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(7-chloro-4-hydroxyquinoline-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(7-chloro-4-hydroxyquinolin-3-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.883828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3310866
• LogD (pH = 7.4): 2.3175538
• Log P: 2.3312812
• 摩尔折射率: 98.2497 cm^3
• 极化性: 38.596493 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1