methyl 3-(cyclobutylmethoxy)-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoate

• ChemBase编号: 656138
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C20H26N2O4/c1-25-20(24)15-7-14(8-18(9-15)26-12-13-3-2-4-13)19(23)22-16-5-6-17(22)11-21-10-16/h7-9,13,16-17,21H,2-6,10-12H2,1H3/t16-,17+
• InChIKey: KLHJGHCGIDLENT-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07655016
• LogD (pH = 7.4): 1.6548413
• Log P: 2.331593
• 摩尔折射率: 97.5981 cm^3
• 极化性: 37.871582 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6