(1S,5R)-3-cyclobutanecarbonyl-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 771329
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C20H23F3N2O2/c21-20(22,23)16-6-2-5-15(9-16)19(27)25-11-13-7-8-17(25)12-24(10-13)18(26)14-3-1-4-14/h2,5-6,9,13-14,17H,1,3-4,7-8,10-12H2/t13-,17+/m0/s1
• InChIKey: AEDSZRFRBPJICY-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0175502
• LogD (pH = 7.4): 3.0175517
• Log P: 3.0175517
• 摩尔折射率: 95.0464 cm^3
• 极化性: 35.39148 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3