(1S,5R)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 658184
• 分子式: C19H25F3N4O
• 平均质量: 382.4232096
• 单一同位素质量: 382.1980461
• SMILES: N1(C[C@@H]2C(=O)N[C@H](C1)CCC2)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N4O/c20-19(21,22)14-4-5-17(23-10-14)25-8-6-16(7-9-25)26-11-13-2-1-3-15(12-26)24-18(13)27/h4-5,10,13,15-16H,1-3,6-9,11-12H2,(H,24,27)/t13-,15+/m1/s1
• InChIKey: YKEFFEXKGPRHPV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.127206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1638907
• LogD (pH = 7.4): 0.23436736
• Log P: 2.3412917
• 摩尔折射率: 97.317 cm^3
• 极化性: 36.142456 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.96
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3