3-({2-[(2S,4R)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 777472
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(=O)NCc1cc(ccc1C)C(=O)O)N
• InChI: InChI=1S/C17H24N4O4/c1-10-3-4-11(17(24)25)5-12(10)7-20-15(22)9-21-8-13(18)6-14(21)16(23)19-2/h3-5,13-14H,6-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+/m1/s1
• InChIKey: IGPVZYSKCPVRSC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(2S,4R)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(2S,4R)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-{[({(2S,4R)-4-amino-2-[(methylamino)carbonyl]pyrrolidin-1-yl}acetyl)amino]methyl}-4-methylbenzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 4.372481
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0513568
• LogD (pH = 7.4): -3.0325315
• Log P: -3.027844
• 摩尔折射率: 92.7668 cm^3
• 极化性: 35.77459 Å^3
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.35
• LOG S: -2.75
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 6