(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 378193
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCn1nc(cc1)C)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CCn1ccc(n1)C)c1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-17-10-12-27(26-17)13-11-24(30)28-16-20-15-22(28)25(31)29(20)21-14-19(8-9-23(21)32-2)18-6-4-3-5-7-18/h3-10,12,14,20,22H,11,13,15-16H2,1-2H3/t20-,22-/m0/s1
• InChIKey: HILLZESKXPSYMI-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[3-(3-methylpyrazol-1-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.118729
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1413453
• LogD (pH = 7.4): 2.1424067
• Log P: 2.1424203
• 摩尔折射率: 131.3726 cm^3
• 极化性: 47.62987 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.95
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5