(2R)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 213558
• 分子式: C27H39N3O6S
• 平均质量: 533.68006
• 单一同位素质量: 533.25595698
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)CCSC)(CC2)c2ccccc2)CCC1
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H39N3O6S/c1-26(2,3)36-25(35)30-15-8-11-21(30)22(31)29-16-13-27(14-17-29,19-9-6-5-7-10-19)24(34)28-20(23(32)33)12-18-37-4/h5-7,9-10,20-21H,8,11-18H2,1-4H3,(H,28,34)(H,32,33)/t20-,21+/m1/s1
• InChIKey: GOGBISIOENUUHM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2R)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164269468
• PubChem CID: 16405109

理论计算性质

• Acid pKa: 3.9086914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1069785
• LogD (pH = 7.4): -0.50478065
• Log P: 2.7042994
• 摩尔折射率: 142.039 cm^3
• 极化性: 55.487186 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds