(1S,6R)-9-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 733736
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c19-18(20,21)13-3-1-2-12(8-13)10-25-11-16(23-24-25)17(27)26-14-4-5-15(26)9-22-7-6-14/h1-3,8,11,14-15,22H,4-7,9-10H2/t14-,15+/m1/s1
• InChIKey: MVNNYESMMLSWAW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-({1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5712924
• LogD (pH = 7.4): 1.0262187
• Log P: 2.3557575
• 摩尔折射率: 104.9067 cm^3
• 极化性: 34.564823 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4