5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 450474
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCC)c2)C(F)(F)F
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-2-7-25-9-12-3-5-14(25)11-26(10-12)17(27)13-4-6-15-16(8-13)24-18(23-15)19(20,21)22/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,23,24)/t12-,14-/m1/s1
• InChIKey: UAXNLSXWCPALNH-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 5-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.466122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0028906611
• LogD (pH = 7.4): 1.6495839
• Log P: 2.514285
• 摩尔折射率: 96.4353 cm^3
• 极化性: 36.975536 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4