(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 583566
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)CCc1c[nH]c2c1cccc2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22ClN3O3/c1-30-21-8-7-15(10-18(21)24)27-16-11-20(23(27)29)26(13-16)22(28)9-6-14-12-25-19-5-3-2-4-17(14)19/h2-5,7-8,10,12,16,20,25H,6,9,11,13H2,1H3/t16-,20-/m0/s1
• InChIKey: DPKAZFZUEAVFQB-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-[3-(1H-indol-3-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.127363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.006092
• LogD (pH = 7.4): 3.006092
• Log P: 3.006092
• 摩尔折射率: 113.7574 cm^3
• 极化性: 45.2038 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.27
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4