2-[(2S,4R)-2-(diethylcarbamoyl)-4-(2-methyl-1H-pyrrole-3-amido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 398134
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c([nH]cc2)C)C1)CC(=O)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(=O)O)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C17H26N4O4/c1-4-20(5-2)17(25)14-8-12(9-21(14)10-15(22)23)19-16(24)13-6-7-18-11(13)3/h6-7,12,14,18H,4-5,8-10H2,1-3H3,(H,19,24)(H,22,23)/t12-,14+/m1/s1
• InChIKey: MWTKHRNGBPUODN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4R)-2-(diethylcarbamoyl)-4-(2-methyl-1H-pyrrole-3-amido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4R)-2-(diethylcarbamoyl)-4-(2-methyl-1H-pyrrole-3-amido)pyrrolidin-1-yl]acetic acid
• 别名: ((2S,4R)-2-[(diethylamino)carbonyl]-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}pyrrolidin-1-yl)acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.1050854
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.145338
• LogD (pH = 7.4): -3.3061757
• Log P: -2.057678
• 摩尔折射率: 93.5546 cm^3
• 极化性: 35.486187 Å^3
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -5.04
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 7