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

• ChemBase编号: 199672
• 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)NCc3ccc(cc3)C)C(C)C)CC2)CCC1
• Canonical SMILES: CC([C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C29H44N4O5/c1-19(2)24(26(35)30-18-21-11-9-20(3)10-12-21)31-25(34)22-13-16-32(17-14-22)27(36)23-8-7-15-33(23)28(37)38-29(4,5)6/h9-12,19,22-24H,7-8,13-18H2,1-6H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
• InChIKey: QGBIKFGUVOZZIK-ZEQRLZLVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255582
• PubChem CID: 16399449

理论计算性质

• Acid pKa: 12.691249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.905175
• LogD (pH = 7.4): 2.905174
• Log P: 2.905176
• 摩尔折射率: 145.7226 cm^3
• 极化性: 56.698696 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