2-(6-ethyl-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750641
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc3c(c(c2)C)cc(cc3)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C23H31N3O2/c1-4-18-6-7-20-19(15-18)17(2)14-21(24-20)26-11-9-23(16-26)8-5-10-25(22(23)27)12-13-28-3/h6-7,14-15H,4-5,8-13,16H2,1-3H3
• InChIKey: LSHMZOGBMSZBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethyl-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-ethyl-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-ethyl-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0634117
• LogD (pH = 7.4): 4.130205
• Log P: 4.209747
• 摩尔折射率: 113.0612 cm^3
• 极化性: 44.154003 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5