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

• ChemBase编号: 533087
• 分子式: C21H22F3N3O
• 平均质量: 389.4140896
• 单一同位素质量: 389.171497
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O/c22-21(23,24)18-5-1-4-17(9-18)20(28)27-13-16-6-7-19(27)14-26(12-16)11-15-3-2-8-25-10-15/h1-5,8-10,16,19H,6-7,11-14H2/t16-,19+/m0/s1
• InChIKey: BWGRKROHDYZFFV-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8565976
• LogD (pH = 7.4): 2.5720942
• Log P: 3.0730932
• 摩尔折射率: 101.2307 cm^3
• 极化性: 37.66105 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.19
• LOG S: -2.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4