9-ethyl-1-methyl-4-(quinoxalin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 502416
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2nc3c(nc2)cccc3)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-3-24-11-10-20(9-8-19(24)26)15-25(13-12-23(20)2)18-14-21-16-6-4-5-7-17(16)22-18/h4-7,14H,3,8-13,15H2,1-2H3
• InChIKey: JMWDCRNKLXOOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(quinoxalin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(quinoxalin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-quinoxalin-2-yl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9732722
• LogD (pH = 7.4): 0.79978114
• Log P: 1.7215446
• 摩尔折射率: 102.602 cm^3
• 极化性: 40.57411 Å^3
• 极化表面积: 52.57 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: 1.5
• LOG S: -3.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2