(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide

• ChemBase编号: 5212
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: O=C([C@@H]1CC[C@H](C)CC1)N[C@@H](CCSC)C(=O)Nc1ccncc1
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccncc1)NC(=O)[C@@H]1CC[C@@H](CC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1
• InChIKey: OCZKGSPGDOPDAI-LZWOXQAQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide
• IUPAC传统名: (2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide
• 别名: CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

登记号

• PubChem SID: 160968641; 99444040
• PubChem CID: 25134245

理论计算性质

JChem

• Acid pKa: 12.396322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1938584
• LogD (pH = 7.4): 2.5021358
• Log P: 2.5087144
• 摩尔折射率: 98.901 cm^3
• 极化性: 38.10813 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -4.64
• 溶解度: 7.98e-03 g/l

详细说明

DrugBank - DB07569

Drug information: experimental