7-(cyclopropylmethyl)-2-(7-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 407084
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(nc2c(c(c1)C)ccc(c2)OC)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H31N3O/c1-17-12-22(24-21-13-19(27-2)6-7-20(17)21)26-11-9-23(16-26)8-3-10-25(15-23)14-18-4-5-18/h6-7,12-13,18H,3-5,8-11,14-16H2,1-2H3
• InChIKey: LOIVFNJTHFJWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(7-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(7-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]-7-methoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.056731027
• LogD (pH = 7.4): 2.1628168
• Log P: 4.5175114
• 摩尔折射率: 110.9494 cm^3
• 极化性: 43.840477 Å^3
• 极化表面积: 28.6 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: 3.52
• LOG S: -3.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4