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

• ChemBase编号: 201801
• 分子式: C26H40N4O5S
• 平均质量: 520.6846
• 单一同位素质量: 520.2719414
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40N4O5S/c1-17-7-9-20(10-8-17)28-22(31)18(2)27-23(32)19-11-14-30(15-12-19)24(33)21(13-16-36-6)29-25(34)35-26(3,4)5/h7-10,18-19,21H,11-16H2,1-6H3,(H,27,32)(H,28,31)(H,29,34)/t18-,21-/m0/s1
• InChIKey: GVQUBSXHLDSMOK-RXVVDRJESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257711
• PubChem CID: 16399933

理论计算性质

• Acid pKa: 12.520274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6895387
• LogD (pH = 7.4): 2.6895359
• Log P: 2.689539
• 摩尔折射率: 143.0724 cm^3
• 极化性: 54.965958 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 11
• 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