9-ethyl-1-methyl-4-[(6-methylquinolin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 573303
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12(N(CCN(Cc3c4c(nccc4)ccc3C)C1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C23H32N4O/c1-4-27-13-11-23(10-9-22(27)28)17-26(15-14-25(23)3)16-20-18(2)7-8-21-19(20)6-5-12-24-21/h5-8,12H,4,9-11,13-17H2,1-3H3
• InChIKey: ZGWHJMIJWIQWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[(6-methylquinolin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[(6-methylquinolin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(6-methylquinolin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0398618
• LogD (pH = 7.4): 0.37818098
• Log P: 2.3056836
• 摩尔折射率: 113.9727 cm^3
• 极化性: 45.49249 Å^3
• 极化表面积: 39.68 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: 2.14
• LOG S: -3.8
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3