7-(2-methoxyethyl)-2-(4,7,8-trimethylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 527714
• 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)ccc(c3C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H31N3O2/c1-16-6-7-19-17(2)14-20(24-21(19)18(16)3)26-11-9-23(15-26)8-5-10-25(22(23)27)12-13-28-4/h6-7,14H,5,8-13,15H2,1-4H3
• InChIKey: NWLOOWRRSSJKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(4,7,8-trimethylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(4,7,8-trimethylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-(4,7,8-trimethylquinolin-2-yl)-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): 2.9346173
• LogD (pH = 7.4): 4.138941
• Log P: 4.2785997
• 摩尔折射率: 113.5014 cm^3
• 极化性: 44.075924 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4