(1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 384534
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1c(c(c(cc1)OC)C)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O5/c1-13-18(26-2)6-4-14(21(13)27-3)10-23-11-16-8-17(23)22(25)24(16)15-5-7-19-20(9-15)29-12-28-19/h4-7,9,16-17H,8,10-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: POXVRJOSUWUZAT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxy-3-methylbenzyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.392591
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9893354
• LogD (pH = 7.4): 2.4888115
• Log P: 2.5009394
• 摩尔折射率: 106.1559 cm^3
• 极化性: 41.51736 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.19
• LOG S: -1.47
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3