methyl 3-(cyclobutylmethoxy)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]benzoate

• ChemBase编号: 496160
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C19H24N2O4/c1-24-19(23)14-5-13(6-17(7-14)25-11-12-3-2-4-12)18(22)21-10-15-8-16(21)9-20-15/h5-7,12,15-16,20H,2-4,8-11H2,1H3/t15-,16-/m0/s1
• InChIKey: HPASPYXFDOFSMM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3785754
• LogD (pH = 7.4): -0.40741634
• Log P: 1.8142304
• 摩尔折射率: 92.9535 cm^3
• 极化性: 36.035614 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: 1.96
• LOG S: -3.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6