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

• ChemBase编号: 199772
• 分子式: C27H41FN4O5S
• 平均质量: 552.7016432
• 单一同位素质量: 552.27816965
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)Nc1ccc(F)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41FN4O5S/c1-17(2)22(24(34)29-20-9-7-19(28)8-10-20)31-23(33)18-11-14-32(15-12-18)25(35)21(13-16-38-6)30-26(36)37-27(3,4)5/h7-10,17-18,21-22H,11-16H2,1-6H3,(H,29,34)(H,30,36)(H,31,33)/t21-,22-/m0/s1
• InChIKey: LMLPKTWLPPEEML-VXKWHMMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255682
• PubChem CID: 16399476

理论计算性质

• Acid pKa: 11.895915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2063136
• LogD (pH = 7.4): 3.2063024
• Log P: 3.2063146
• 摩尔折射率: 147.2432 cm^3
• 极化性: 56.586304 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