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

• ChemBase编号: 543183
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C1(=O)N(Cc2nc3c(nc2C)cccc3)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1nc3ccccc3nc1C)CCNCC2
• InChI: InChI=1S/C17H20N4O2/c1-12-15(20-14-5-3-2-4-13(14)19-12)10-21-11-17(23-16(21)22)6-8-18-9-7-17/h2-5,18H,6-11H2,1H3
• InChIKey: SBRFGPFBOGLTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5017774
• LogD (pH = 7.4): -1.5640595
• Log P: 0.6955046
• 摩尔折射率: 84.0342 cm^3
• 极化性: 34.515675 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.54
• LOG S: -1.78
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2