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

• ChemBase编号: 198443
• 分子式: C29H46N4O6S
• 平均质量: 578.76374
• 单一同位素质量: 578.31380621
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O6S/c1-19(2)24(26(35)30-18-20-8-10-22(38-6)11-9-20)32-25(34)21-12-15-33(16-13-21)27(36)23(14-17-40-7)31-28(37)39-29(3,4)5/h8-11,19,21,23-24H,12-18H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t23-,24-/m0/s1
• InChIKey: KHSQYUMOSOREJN-ZEQRLZLVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254353
• PubChem CID: 16399180

理论计算性质

• Acid pKa: 12.366456
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6128452
• LogD (pH = 7.4): 2.612842
• Log P: 2.6128461
• 摩尔折射率: 156.5442 cm^3
• 极化性: 61.257023 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 14
• 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