(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 600515
• 分子式: C24H25ClN2O5
• 平均质量: 456.9187
• 单一同位素质量: 456.14519959
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)/C=C/c1cc(c(cc1)OC)OC)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2cc(C)c(cc2OC)Cl)ccc1OC
• InChI: InChI=1S/C24H25ClN2O5/c1-14-9-18(21(31-3)12-17(14)25)27-16-11-19(24(27)29)26(13-16)23(28)8-6-15-5-7-20(30-2)22(10-15)32-4/h5-10,12,16,19H,11,13H2,1-4H3/b8-6+/t16-,19-/m0/s1
• InChIKey: HWBCETDFWITKPR-IESGORFISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.1092415
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1859322
• LogD (pH = 7.4): 3.1859324
• Log P: 3.1859326
• 摩尔折射率: 121.7318 cm^3
• 极化性: 46.658405 Å^3
• 极化表面积: 68.31 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: 4.97
• LOG S: -5.01
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3