(1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 691290
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: c1(nc(on1)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C(F)(F)F
• Canonical SMILES: FC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)(F)F
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)14-19-13(23-20-14)9-21-5-11-3-4-12(8-21)22(7-11)6-10-1-2-10/h10-12H,1-9H2/t11-,12+/m0/s1
• InChIKey: RSBFNEMFKRUREQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54060644
• LogD (pH = 7.4): 1.2108605
• Log P: 2.6171215
• 摩尔折射率: 79.9919 cm^3
• 极化性: 29.600452 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.63
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5