tert-butyl (2S)-2-(4-{[(1R)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase编号: 210625
• 分子式: C29H44N4O5
• 平均质量: 528.68346
• 单一同位素质量: 528.33117053
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(cc3)CC)C(C)C)CC2)CCC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O5/c1-7-20-10-12-22(13-11-20)30-26(35)24(19(2)3)31-25(34)21-14-17-32(18-15-21)27(36)23-9-8-16-33(23)28(37)38-29(4,5)6/h10-13,19,21,23-24H,7-9,14-18H2,1-6H3,(H,30,35)(H,31,34)/t23-,24+/m0/s1
• InChIKey: QOUDWAHLJJVNEE-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-(4-{[(1R)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-(4-{[(1R)-1-[(4-ethylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164266535
• PubChem CID: 16403402

理论计算性质

• Acid pKa: 12.587345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.642839
• LogD (pH = 7.4): 3.6428375
• Log P: 3.64284
• 摩尔折射率: 147.2694 cm^3
• 极化性: 56.688896 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 9
• 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