(1S,4S)-2-(3,4-difluorophenyl)-5-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 737235
• 分子式: C24H22F2N4O2
• 平均质量: 436.4538864
• 单一同位素质量: 436.1710824
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1c(n(nc1C)c1ccccc1)C)C2)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1C(=O)N2c1ccc(c(c1)F)F)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C24H22F2N4O2/c1-14-19(15(2)30(27-14)16-6-4-3-5-7-16)12-23(31)28-13-18-11-22(28)24(32)29(18)17-8-9-20(25)21(26)10-17/h3-10,18,22H,11-13H2,1-2H3/t18-,22-/m0/s1
• InChIKey: HRNLLUMXGHVDMS-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3,4-difluorophenyl)-5-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3,4-difluorophenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3,4-difluorophenyl)-5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.162844
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7176404
• LogD (pH = 7.4): 2.7185307
• Log P: 2.7185419
• 摩尔折射率: 115.3376 cm^3
• 极化性: 43.717396 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.67
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4