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

• ChemBase编号: 200856
• 分子式: C28H43FN4O5S
• 平均质量: 566.7282232
• 单一同位素质量: 566.29381972
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)NCc1ccc(F)cc1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)F)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H43FN4O5S/c1-18(2)23(25(35)30-17-19-7-9-21(29)10-8-19)32-24(34)20-11-14-33(15-12-20)26(36)22(13-16-39-6)31-27(37)38-28(3,4)5/h7-10,18,20,22-23H,11-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,34)/t22-,23-/m0/s1
• InChIKey: PGTJRFLCKGUKKL-GOTSBHOMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256766
• PubChem CID: 16399730

理论计算性质

• Acid pKa: 12.00006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9132183
• LogD (pH = 7.4): 2.9132097
• Log P: 2.9132195
• 摩尔折射率: 150.2974 cm^3
• 极化性: 58.427456 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