(2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 497199
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C18H22ClN3O3/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(23)21-12-6-15(18(24)20-2)22(3)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
• InChIKey: CFSBJDCWVCUSQK-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamido]-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino}-N,1-dimethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.565797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.066509284
• LogD (pH = 7.4): 1.2820613
• Log P: 1.3778365
• 摩尔折射率: 95.9061 cm^3
• 极化性: 38.131252 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4