(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-morpholine-4-carbonyl]amino}pentanamide

• ChemBase编号: 3479
• 分子式: C28H37N3O5S
• 平均质量: 527.67548
• 单一同位素质量: 527.2453923
• SMILES: CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)/C=C/S(=O)(=O)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
• InChIKey: YUMYYTORLYHUFW-ZUDLOMHPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-morpholine-4-carbonyl]amino}pentanamide
• IUPAC传统名: (2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-[(E)-morpholine-4-carbonylamino]pentanamide
• 别名: Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide

登记号

• PubChem SID: 46506153; 160966918
• PubChem CID: 23648296

理论计算性质

JChem

• Acid pKa: 13.941174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4940982
• LogD (pH = 7.4): 3.4940982
• Log P: 3.4940982
• 摩尔折射率: 144.3021 cm^3
• 极化性: 56.808308 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.67
• LOG S: -5.1
• 溶解度: 4.18e-03 g/l

详细说明

DrugBank - DB03837

Drug information: experimental