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

• ChemBase编号: 821826
• 分子式: C23H25ClN2O4
• 平均质量: 428.9086
• 单一同位素质量: 428.15028497
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCc1c(OC)cccc1)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H25ClN2O4/c1-14-10-18(21(30-3)12-17(14)24)26-16-11-19(23(26)28)25(13-16)22(27)9-8-15-6-4-5-7-20(15)29-2/h4-7,10,12,16,19H,8-9,11,13H2,1-3H3/t16-,19-/m0/s1
• InChIKey: QAMVDKFIADVOND-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2630804
• LogD (pH = 7.4): 3.2630804
• Log P: 3.2630804
• 摩尔折射率: 114.1753 cm^3
• 极化性: 44.295193 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4