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

• ChemBase编号: 475239
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1c(c(OC)ccc1)OC)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1cccc(c1OC)CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H23ClN2O4/c1-26-18-8-7-14(22)9-16(18)24-15-10-17(21(24)25)23(12-15)11-13-5-4-6-19(27-2)20(13)28-3/h4-9,15,17H,10-12H2,1-3H3/t15-,17-/m0/s1
• InChIKey: KUGYWWSGPLEQDG-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.342747
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4941733
• LogD (pH = 7.4): 2.8048317
• Log P: 2.810658
• 摩尔折射率: 106.6158 cm^3
• 极化性: 41.672802 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: 4.51
• LOG S: -2.14
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3