3-methyl-8-[2-(2-oxo-1,2-dihydroquinolin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 710085
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c1-21-14-20(27-19(21)26)9-4-11-22(12-10-20)18(25)13-23-16-6-3-2-5-15(16)7-8-17(23)24/h2-3,5-8H,4,9-14H2,1H3
• InChIKey: XJBYDXDKHZYZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(2-oxo-1,2-dihydroquinolin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[2-(2-oxoquinolin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2-oxoquinolin-1(2H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 15.271474
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72219926
• LogD (pH = 7.4): 0.72219926
• Log P: 0.72219926
• 摩尔折射率: 100.0064 cm^3
• 极化性: 38.095085 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2