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

• ChemBase编号: 533683
• 分子式: C23H23ClN2O5
• 平均质量: 442.89212
• 单一同位素质量: 442.12954953
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCc1cc2c(OCO2)cc1)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H23ClN2O5/c1-13-7-17(20(29-2)10-16(13)24)26-15-9-18(23(26)28)25(11-15)22(27)6-4-14-3-5-19-21(8-14)31-12-30-19/h3,5,7-8,10,15,18H,4,6,9,11-12H2,1-2H3/t15-,18-/m0/s1
• InChIKey: AXYAQQKBRSHKII-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119891
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.043985
• LogD (pH = 7.4): 3.0439851
• Log P: 3.0439851
• 摩尔折射率: 113.479 cm^3
• 极化性: 44.281475 Å^3
• 极化表面积: 68.31 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: -4.03
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4