7-methyl-11-{[2-(trifluoromethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 453903
• 分子式: C18H26F3N3
• 平均质量: 341.4143496
• 单一同位素质量: 341.20788251
• SMILES: C(c1c(CN2CC3(N(CCC2)C)CCNCC3)cccc1)(F)(F)F
• Canonical SMILES: CN1CCCN(CC21CCNCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H26F3N3/c1-23-11-4-12-24(14-17(23)7-9-22-10-8-17)13-15-5-2-3-6-16(15)18(19,20)21/h2-3,5-6,22H,4,7-14H2,1H3
• InChIKey: DTXQCHUIZQMUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-11-{[2-(trifluoromethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 7-methyl-11-{[2-(trifluoromethyl)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 7-methyl-11-[2-(trifluoromethyl)benzyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.475328
• LogD (pH = 7.4): -1.1302044
• Log P: 2.2670972
• 摩尔折射率: 91.5359 cm^3
• 极化性: 34.646214 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.07
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3