(1S,4S)-5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 404139
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1c(ccc(c1)C)OC)C(=O)C1(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H23ClN2O3/c1-14-3-8-20(29-2)18(11-14)26-17-12-19(21(26)27)25(13-17)22(28)23(9-10-23)15-4-6-16(24)7-5-15/h3-8,11,17,19H,9-10,12-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: WAGJINWPMNADBO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-2-(2-methoxy-5-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.11887
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6114576
• LogD (pH = 7.4): 3.6114576
• Log P: 3.6114576
• 摩尔折射率: 110.3844 cm^3
• 极化性: 42.87208 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.82
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3