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

• ChemBase编号: 762412
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ccc(C(=O)OC)cc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H21ClN2O4/c1-27-19-8-7-15(22)9-17(19)24-16-10-18(20(24)25)23(12-16)11-13-3-5-14(6-4-13)21(26)28-2/h3-9,16,18H,10-12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: UNLHHMHHTPHHRD-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.342794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6133757
• LogD (pH = 7.4): 3.1171694
• Log P: 3.1294775
• 摩尔折射率: 105.7147 cm^3
• 极化性: 41.06008 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: 4.82
• LOG S: -3.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4