4-methyl-1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 669003
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C21H26N2O3/c1-16-14-19(24)23(18-5-3-2-4-17(16)18)15-20(25)22-10-6-21(7-11-22)8-12-26-13-9-21/h2-5,14H,6-13,15H2,1H3
• InChIKey: UCFGHZZFGHLXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)quinolin-2-one
• 别名: 4-methyl-1-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.272131
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4939119
• LogD (pH = 7.4): 1.4939119
• Log P: 1.4939119
• 摩尔折射率: 101.0923 cm^3
• 极化性: 38.69201 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2