(2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase编号: 214245
• 分子式: C26H37N3O7
• 平均质量: 503.58788
• 单一同位素质量: 503.26315054
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(O)C)(CC2)c2ccccc2)CCC1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1)O
• InChI: InChI=1S/C26H37N3O7/c1-17(30)20(22(32)33)27-23(34)26(18-9-6-5-7-10-18)12-15-28(16-13-26)21(31)19-11-8-14-29(19)24(35)36-25(2,3)4/h5-7,9-10,17,19-20,30H,8,11-16H2,1-4H3,(H,27,34)(H,32,33)/t17?,19-,20-/m0/s1
• InChIKey: SHIPLYKYXGTSKL-MFUMQWNRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC传统名: (2S)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

登记号

• PubChem SID: 164270155
• PubChem CID: 16405313

理论计算性质

• Acid pKa: 3.7692776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.30933923
• LogD (pH = 7.4): -1.8536885
• Log P: 1.4225361
• 摩尔折射率: 130.9128 cm^3
• 极化性: 51.244427 Å^3
• 极化表面积: 136.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds