7-[(2,3-dimethoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 525091
• 分子式: C21H31F3N2O2
• 平均质量: 400.4782496
• 单一同位素质量: 400.2337629
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(CC2)CCCC(F)(F)F)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C21H31F3N2O2/c1-27-18-7-3-6-17(19(18)28-2)14-26-12-4-8-20(16-26)10-13-25(15-20)11-5-9-21(22,23)24/h3,6-7H,4-5,8-16H2,1-2H3
• InChIKey: NTYQWRIBWUEJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1362779
• LogD (pH = 7.4): 1.5084648
• Log P: 3.6611428
• 摩尔折射率: 104.9656 cm^3
• 极化性: 40.05659 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.18
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5