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

• ChemBase编号: 201735
• 分子式: C28H44N4O5S
• 平均质量: 548.73776
• 单一同位素质量: 548.30324153
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)Nc1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N4O5S/c1-18(2)23(25(34)29-21-10-8-19(3)9-11-21)31-24(33)20-12-15-32(16-13-20)26(35)22(14-17-38-7)30-27(36)37-28(4,5)6/h8-11,18,20,22-23H,12-17H2,1-7H3,(H,29,34)(H,30,36)(H,31,33)/t22-,23-/m0/s1
• InChIKey: TVYZPYLQDLTYIJ-GOTSBHOMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257645
• PubChem CID: 16399915

理论计算性质

• Acid pKa: 12.494582
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.577033
• LogD (pH = 7.4): 3.577031
• Log P: 3.5770342
• 摩尔折射率: 152.068 cm^3
• 极化性: 58.63883 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 12
• 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