(2S,4S)-4-(3,6-dimethyl-1-benzofuran-2-amido)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 859680
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N2O4/c1-9-4-5-12-10(2)15(23-14(12)6-9)16(20)18-11-7-13(17(21)22)19(3)8-11/h4-6,11,13H,7-8H2,1-3H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1
• InChIKey: TVHCXLQCKDIDTK-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,6-dimethyl-1-benzofuran-2-amido)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(3,6-dimethyl-1-benzofuran-2-amido)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (4S)-4-{[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]amino}-1-methyl-L-proline

理论计算性质

JChem

• Acid pKa: 3.3893564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36553565
• LogD (pH = 7.4): -1.0743947
• Log P: -0.35245955
• 摩尔折射率: 85.2497 cm^3
• 极化性: 33.44035 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -5.25
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3