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

• ChemBase编号: 764484
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H25F3N2O/c21-20(22,23)17-6-2-5-16(9-17)19(26)25-12-15-7-8-18(13-25)24(11-15)10-14-3-1-4-14/h2,5-6,9,14-15,18H,1,3-4,7-8,10-13H2/t15-,18-/m1/s1
• InChIKey: OPCNWWPOIOYHSP-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[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): 0.49134368
• LogD (pH = 7.4): 1.9636518
• Log P: 3.7914383
• 摩尔折射率: 95.318 cm^3
• 极化性: 35.6119 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4