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

• ChemBase编号: 354067
• 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(cc(cc1)OC)OC)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(c(c1)OC)CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H23ClN2O4/c1-26-16-6-4-13(20(10-16)28-3)11-23-12-15-9-18(23)21(25)24(15)17-8-14(22)5-7-19(17)27-2/h4-8,10,15,18H,9,11-12H2,1-3H3/t15-,18-/m0/s1
• InChIKey: PCRUZFSPRHONEO-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,4-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(2,4-dimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-(2,4-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): 2.5095246
• LogD (pH = 7.4): 2.8052204
• Log P: 2.810658
• 摩尔折射率: 106.6158 cm^3
• 极化性: 41.671295 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: 4.86
• LOG S: -2.33
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3