1-[(2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 208444
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H34N2O5/c1-6-16(2)18(24-21(29)30-22(3,4)5)19(26)25-14-12-23(13-15-25,20(27)28)17-10-8-7-9-11-17/h7-11,16,18H,6,12-15H2,1-5H3,(H,24,29)(H,27,28)/t16-,18+/m1/s1
• InChIKey: XRPWVMQFDFZZGL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164264354
• PubChem CID: 7093240

理论计算性质

• Acid pKa: 4.1201525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2542639
• LogD (pH = 7.4): 0.56262535
• Log P: 3.6487885
• 摩尔折射率: 113.5604 cm^3
• 极化性: 44.54771 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds