3-methyl-8-[2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 719025
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H22N4O4/c1-13-17(25)23(15-6-4-3-5-14(15)20-13)11-16(24)22-9-7-19(8-10-22)12-21(2)18(26)27-19/h3-6H,7-12H2,1-2H3
• InChIKey: FDPBXOWZCLRUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-1-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.265654
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16336642
• LogD (pH = 7.4): -0.16335067
• Log P: -0.16335046
• 摩尔折射率: 99.0372 cm^3
• 极化性: 37.16469 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2