2-(8-methoxy-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 833940
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2nc3c(c(c2)C)cccc3OC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H29N3O2/c1-4-11-24-12-6-9-22(21(24)26)10-13-25(15-22)19-14-16(2)17-7-5-8-18(27-3)20(17)23-19/h5,7-8,14H,4,6,9-13,15H2,1-3H3
• InChIKey: KWSCSKFWTNGFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(8-methoxy-4-methylquinolin-2-yl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(8-methoxy-4-methylquinolin-2-yl)-7-propyl-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): 3.9406128
• LogD (pH = 7.4): 4.019287
• Log P: 4.0203915
• 摩尔折射率: 108.1113 cm^3
• 极化性: 42.378613 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: 2.33
• LOG S: -3.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4