(1S,5R)-6-(cyclopropylmethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 494252
• 分子式: C18H24F3N3
• 平均质量: 339.3984696
• 单一同位素质量: 339.19223244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnc(C(F)(F)F)cc1)CC1CC1
• Canonical SMILES: FC(c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)(F)F
• InChI: InChI=1S/C18H24F3N3/c19-18(20,21)17-6-4-14(7-22-17)8-23-9-15-3-5-16(12-23)24(11-15)10-13-1-2-13/h4,6-7,13,15-16H,1-3,5,8-12H2/t15-,16+/m0/s1
• InChIKey: PVPYFSKDTHNKLD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-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): -0.4854438
• LogD (pH = 7.4): 1.607773
• Log P: 3.158452
• 摩尔折射率: 87.859 cm^3
• 极化性: 33.38001 Å^3
• 极化表面积: 19.37 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: 2.47
• LOG S: -2.78
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5