tert-butyl (2S)-2-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase编号: 200689
• 分子式: C33H44N4O5
• 平均质量: 576.72626
• 单一同位素质量: 576.33117053
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(cc3)C)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C33H44N4O5/c1-23-12-14-25(15-13-23)22-34-30(39)27(21-24-9-6-5-7-10-24)35-29(38)26-16-19-36(20-17-26)31(40)28-11-8-18-37(28)32(41)42-33(2,3)4/h5-7,9-10,12-15,26-28H,8,11,16-22H2,1-4H3,(H,34,39)(H,35,38)/t27-,28-/m0/s1
• InChIKey: BHJYICFZGHLIDA-NSOVKSMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256599
• PubChem CID: 16399690

理论计算性质

• Acid pKa: 12.638984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.674007
• LogD (pH = 7.4): 3.674005
• Log P: 3.6740072
• 摩尔折射率: 161.346 cm^3
• 极化性: 62.59337 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 10
• 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