4,4,4-trifluoro-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 471699
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: N1(C(=O)CCC(F)(F)F)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCC(F)(F)F
• InChI: InChI=1S/C16H23F3N4O/c1-11-14(21-10-20-11)9-22-6-12-2-3-13(8-22)23(7-12)15(24)4-5-16(17,18)19/h10,12-13H,2-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: UDICSEGLVFOFQQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6107416
• LogD (pH = 7.4): 0.21333559
• Log P: 0.82690996
• 摩尔折射率: 84.1784 cm^3
• 极化性: 31.599182 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5