(1R,2S,9R)-11-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 517732
• 分子式: C19H25F3N4O
• 平均质量: 382.4232096
• 单一同位素质量: 382.1980461
• SMILES: N12[C@H]([C@H]3CN(c4nc(nc(c4)C(C)C)C(F)(F)F)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CC(c1cc(nc(n1)C(F)(F)F)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C19H25F3N4O/c1-11(2)14-7-16(24-18(23-14)19(20,21)22)25-8-12-6-13(10-25)15-4-3-5-17(27)26(15)9-12/h7,11-13,15H,3-6,8-10H2,1-2H3/t12?,13?,15-/m0/s1
• InChIKey: PFRJYUMMVZIHGN-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8553715
• LogD (pH = 7.4): 3.8554704
• Log P: 3.8554718
• 摩尔折射率: 96.5401 cm^3
• 极化性: 35.53911 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2