tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase编号: 198550
• 分子式: C32H44N4O5S
• 平均质量: 596.78056
• 单一同位素质量: 596.30324153
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44N4O5S/c1-22-11-13-25(14-12-22)33-29(38)27(21-23-9-7-6-8-10-23)34-28(37)24-15-18-36(19-16-24)30(39)26(17-20-42-5)35-31(40)41-32(2,3)4/h6-14,24,26-27H,15-21H2,1-5H3,(H,33,38)(H,34,37)(H,35,40)/t26-,27-/m0/s1
• InChIKey: WFTOKLRBARWSBN-SVBPBHIXSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164254460
• PubChem CID: 16399200

理论计算性质

• Acid pKa: 12.457863
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.345865
• LogD (pH = 7.4): 4.345862
• Log P: 4.3458652
• 摩尔折射率: 167.6914 cm^3
• 极化性: 64.53296 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 13
• 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