(1S,4S)-2-(3-chlorophenyl)-5-[(2,4,5-trimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 752006
• 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)Cc1c(cc(c(c1)OC)OC)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl)OC
• InChI: InChI=1S/C21H23ClN2O4/c1-26-18-10-20(28-3)19(27-2)7-13(18)11-23-12-16-9-17(23)21(25)24(16)15-6-4-5-14(22)8-15/h4-8,10,16-17H,9,11-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: NLKCZMZNZKZKEA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-[(2,4,5-trimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-[(2,4,5-trimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-(2,4,5-trimethoxybenzyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.389992
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5164576
• LogD (pH = 7.4): 2.8053916
• Log P: 2.810658
• 摩尔折射率: 106.6158 cm^3
• 极化性: 41.676044 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: 4.58
• LOG S: -2.41
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3