1-[(1-ethyl-1H-imidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 711959
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(n(ccn1)CC)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C24H31N5/c1-3-27-16-12-25-23(27)18-29-13-6-9-24(29)10-14-28(15-11-24)22-17-19(2)26-21-8-5-4-7-20(21)22/h4-5,7-8,12,16-17H,3,6,9-11,13-15,18H2,1-2H3
• InChIKey: LDMDQWPJCIKXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4780842
• LogD (pH = 7.4): 0.80229056
• Log P: 2.9863403
• 摩尔折射率: 118.4208 cm^3
• 极化性: 46.542 Å^3
• 极化表面积: 37.19 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: 3.97
• LOG S: -4.42
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4