methyl (2S,4R)-4-(6-chloro-2-oxo-2H-chromene-3-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 467739
• 分子式: C17H17ClN2O5
• 平均质量: 364.78028
• 单一同位素质量: 364.08259933
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C17H17ClN2O5/c1-20-8-11(7-13(20)17(23)24-2)19-15(21)12-6-9-5-10(18)3-4-14(9)25-16(12)22/h3-6,11,13H,7-8H2,1-2H3,(H,19,21)/t11-,13+/m1/s1
• InChIKey: CGDRIXSXAPTOAJ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(6-chloro-2-oxo-2H-chromene-3-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(6-chloro-2-oxochromene-3-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(6-chloro-2-oxo-2H-chromen-3-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.974693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5889615
• LogD (pH = 7.4): 1.1777949
• Log P: 1.1940609
• 摩尔折射率: 90.3313 cm^3
• 极化性: 35.171223 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4