methyl (2S,4S)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 330569
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H21ClN2O4/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(22)20-12-6-15(18(23)24-3)21(2)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,22)/t12-,15-/m0/s1
• InChIKey: BIMKQXLVTWXSLW-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.56508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.544302
• LogD (pH = 7.4): 2.092715
• Log P: 2.106997
• 摩尔折射率: 93.9563 cm^3
• 极化性: 37.697544 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5