7-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 790073
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H21N3O4/c1-24-14-3-4-15-12(8-14)7-13(16(22)20-15)9-21-6-2-5-18(11-21)10-19-17(23)25-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: WBQOADOYKIGROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 6-methoxy-3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.718294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0248071
• LogD (pH = 7.4): 0.66987836
• Log P: 1.1219592
• 摩尔折射率: 93.75 cm^3
• 极化性: 35.40243 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.34
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 3