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

• ChemBase编号: 211322
• 分子式: C27H37N3O6
• 平均质量: 499.59918
• 单一同位素质量: 499.26823592
• SMILES: C(=O)(N1[C@H](C(=O)O)CCC1)C1(CCN(C(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H37N3O6/c1-26(2,3)36-25(35)30-16-7-11-20(30)22(31)28-17-13-27(14-18-28,19-9-5-4-6-10-19)24(34)29-15-8-12-21(29)23(32)33/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
• InChIKey: SCBPAOSXGHUPNU-SFTDATJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267232
• PubChem CID: 16403798

理论计算性质

• Acid pKa: 3.8544755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67593247
• LogD (pH = 7.4): -0.91098005
• Log P: 2.3255367
• 摩尔折射率: 132.6394 cm^3
• 极化性: 51.70412 Å^3
• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 6
• 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