1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 208914
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)O)(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H30N2O5/c1-21(2,3)29-20(28)24-13-7-10-17(24)18(25)23-14-11-22(12-15-23,19(26)27)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,26,27)/t17-/m0/s1
• InChIKey: DTUWAOUONNXFTO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164264824
• PubChem CID: 6353842

理论计算性质

• Acid pKa: 4.1143966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1893792
• LogD (pH = 7.4): -0.500444
• Log P: 2.58939
• 摩尔折射率: 107.6529 cm^3
• 极化性: 41.99232 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 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