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

• ChemBase编号: 787417
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H26N4O/c1-3-24-14-20(12-19(24)25)8-10-23(11-9-20)13-18-15(2)21-16-6-4-5-7-17(16)22-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: USFIJORFQHXESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0075349
• LogD (pH = 7.4): 0.71857923
• Log P: 1.2500998
• 摩尔折射率: 97.3721 cm^3
• 极化性: 39.36801 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3