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

• ChemBase编号: 682497
• 分子式: C25H25ClN4O3
• 平均质量: 464.944
• 单一同位素质量: 464.16151836
• SMILES: N1(C(=O)[C@H]2N(C(=O)Cc3c(n(nc3C)c3ccccc3)C)C[C@@H]1C2)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cl
• InChI: InChI=1S/C25H25ClN4O3/c1-15-20(16(2)30(27-15)18-7-5-4-6-8-18)13-24(31)28-14-19-12-22(28)25(32)29(19)21-11-17(26)9-10-23(21)33-3/h4-11,19,22H,12-14H2,1-3H3/t19-,22-/m0/s1
• InChIKey: ZMNZDFRQEHFKQL-UGKGYDQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-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: 15.1165
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.87861
• LogD (pH = 7.4): 2.8795002
• Log P: 2.8795116
• 摩尔折射率: 126.1728 cm^3
• 极化性: 48.74917 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.82
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4