3-[(3R,4S)-3-[2-(benzyloxy)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase编号: 774650
• 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)COCc1ccccc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)COCc1ccccc1)CCC(=O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)16-10-21(9-8-19(23)24)11-17(16)20-18(22)13-25-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,20,22)(H,23,24)/t16-,17+/m1/s1
• InChIKey: DIZLCGVGPPSRLW-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6070476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0967311
• LogD (pH = 7.4): -1.0976973
• Log P: -1.093756
• 摩尔折射率: 95.3643 cm^3
• 极化性: 37.484238 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9