(1S,5R)-6-(cyclobutylmethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 620629
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(C(F)(F)F)cc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c20-19(21,22)17-7-4-14(8-23-17)9-24-11-15-5-6-16(12-24)25(18(15)26)10-13-2-1-3-13/h4,7-8,13,15-16H,1-3,5-6,9-12H2/t15-,16+/m0/s1
• InChIKey: AXFIRKPRVGFZGY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0755737
• LogD (pH = 7.4): 2.6562595
• Log P: 2.9434845
• 摩尔折射率: 92.1332 cm^3
• 极化性: 34.974876 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5