8-(7-methoxy-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 845569
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc2c(c(c1)C)ccc(c2)OC)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H23N3O2/c1-13-9-17(21-16-10-14(24-2)3-4-15(13)16)22-7-5-19(6-8-22)11-18(23)20-12-19/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: ZICGAQSPMPKLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-methoxy-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(7-methoxy-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(7-methoxy-4-methylquinolin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.409014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0613799
• LogD (pH = 7.4): 2.2657554
• Log P: 2.4054506
• 摩尔折射率: 93.8902 cm^3
• 极化性: 36.839336 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2