2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-phenylacetic acid

• ChemBase编号: 189709
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)NC(c1ccccc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c24-19(22-18(20(25)26)16-10-5-2-6-11-16)17-12-7-13-23(17)21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,25,26)
• InChIKey: HQURCQXSIORDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-phenylacetic acid
• IUPAC传统名: ({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)(phenyl)acetic acid

登记号

• PubChem SID: 164245619
• PubChem CID: 3355424

理论计算性质

• Acid pKa: 3.6213644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81296724
• LogD (pH = 7.4): -0.6477549
• Log P: 2.6877112
• 摩尔折射率: 101.0278 cm^3
• 极化性: 39.411358 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds