(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 447492
• 分子式: C14H17F3N4O
• 平均质量: 314.3061896
• 单一同位素质量: 314.13544584
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N4O/c15-14(16,17)5-3-9-4-6-18-13(20-9)21-10-1-2-11(21)8-19-12(22)7-10/h4,6,10-11H,1-3,5,7-8H2,(H,19,22)/t10-,11+/m1/s1
• InChIKey: MFMXCARWZNXWSR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.541479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7803439
• LogD (pH = 7.4): 1.7886282
• Log P: 1.7887378
• 摩尔折射率: 74.1149 cm^3
• 极化性: 27.190025 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.76
• LOG S: -2.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3