3-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 769345
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13(2)16-10-21(8-7-19(24)25)11-17(16)20-18(23)9-14-3-5-15(12-22)6-4-14/h3-6,13,16-17,22H,7-12H2,1-2H3,(H,20,23)(H,24,25)/t16-,17+/m1/s1
• InChIKey: ZKVAYDMHQXITPV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-3-{2-[4-(hydroxymethyl)phenyl]acetamido}-4-isopropylpyrrolidin-1-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-3-({[4-(hydroxymethyl)phenyl]acetyl}amino)-4-isopropyl-1-pyrrolidinyl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7027223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.581401
• LogD (pH = 7.4): -1.5797474
• Log P: -1.577438
• 摩尔折射率: 95.8361 cm^3
• 极化性: 37.40891 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8