(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 487604
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cc(c(cc1)OC)OC)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H23ClN2O4/c1-26-18-7-5-14(9-16(18)22)24-15-10-17(21(24)25)23(12-15)11-13-4-6-19(27-2)20(8-13)28-3/h4-9,15,17H,10-12H2,1-3H3/t15-,17-/m0/s1
• InChIKey: GBJSCPKQKQQLDF-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.395592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.280101
• LogD (pH = 7.4): 2.7977593
• Log P: 2.810658
• 摩尔折射率: 106.6158 cm^3
• 极化性: 41.69684 Å^3
• 极化表面积: 51.24 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: 4.35
• LOG S: -2.19
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3