methyl 4-{[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoate

• ChemBase编号: 443611
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1ccc(C(=O)OC)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN2O3/c1-26-20(25)14-7-5-13(6-8-14)11-22-12-17-10-18(22)19(24)23(17)16-4-2-3-15(21)9-16/h2-9,17-18H,10-12H2,1H3/t17-,18-/m0/s1
• InChIKey: CCKREXUQKCRMLM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(1S,4S)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl}benzoate
• 别名: methyl 4-{[(1S*,4S*)-5-(3-chlorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 17.39004
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5304437
• LogD (pH = 7.4): 3.2620912
• Log P: 3.2871487
• 摩尔折射率: 99.2515 cm^3
• 极化性: 38.52954 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4