tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase编号: 202513
• 分子式: C29H46N4O6S
• 平均质量: 578.76374
• 单一同位素质量: 578.31380621
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1cc(C)ccc1OC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H46N4O6S/c1-18(2)24(26(35)30-22-17-19(3)9-10-23(22)38-7)32-25(34)20-11-14-33(15-12-20)27(36)21(13-16-40-8)31-28(37)39-29(4,5)6/h9-10,17-18,20-21,24H,11-16H2,1-8H3,(H,30,35)(H,31,37)(H,32,34)/t21-,24-/m0/s1
• InChIKey: FPFNDEGKUBSFTE-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(2-methoxy-5-methylphenyl)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-[(2-methoxy-5-methylphenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164258423
• PubChem CID: 16400199

理论计算性质

• Acid pKa: 11.790677
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4193616
• LogD (pH = 7.4): 3.4193463
• Log P: 3.4193628
• 摩尔折射率: 158.5312 cm^3
• 极化性: 61.17425 Å^3
• 极化表面积: 126.07 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