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

• ChemBase编号: 598246
• 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]2C[C@H](N(C2)C)C1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C20H26N2O4/c1-21-10-17-9-16(21)11-22(17)19(23)14-6-15(20(24)25-2)8-18(7-14)26-12-13-4-3-5-13/h6-8,13,16-17H,3-5,9-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FHBVYOMCWONMPS-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44507456
• LogD (pH = 7.4): 1.9639642
• Log P: 2.1972785
• 摩尔折射率: 98.2482 cm^3
• 极化性: 37.871613 Å^3
• 极化表面积: 59.08 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: 2.46
• LOG S: -3.91
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6