(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 777187
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: n12c([C@@H]3CN(c4nc(ccn4)CCC(F)(F)F)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h1-3,5,7,12-13H,4,6,8-11H2/t12-,13-/m0/s1
• InChIKey: KFKSYAZPQFZFKW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-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): 2.206195
• LogD (pH = 7.4): 2.2160985
• Log P: 2.2162263
• 摩尔折射率: 93.9345 cm^3
• 极化性: 33.228638 Å^3
• 极化表面积: 49.33 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: 2.31
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3