(2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-{[(E)-4-(morpholin-4-yl)piperidine-1-carbonyl]amino}-3-phenylpropanamide

• ChemBase编号: 1994
• 分子式: C31H42N4O5S
• 平均质量: 582.75398
• 单一同位素质量: 582.28759146
• SMILES: CCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N1CCOCC1)/C=C/S(=O)(=O)c1ccccc1
• Canonical SMILES: CCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N1CCOCC1)/C=C/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m1/s1
• InChIKey: OFBHNKJTHNHXQT-OIWPGSPOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-{[(E)-4-(morpholin-4-yl)piperidine-1-carbonyl]amino}-3-phenylpropanamide
• IUPAC传统名: (2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-[(E)-4-(morpholin-4-yl)piperidine-1-carbonylamino]-3-phenylpropanamide
• 别名: 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide

登记号

• PubChem SID: 46504921; 160965449
• PubChem CID: 46936331

理论计算性质

JChem

• Acid pKa: 13.908455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9109785
• LogD (pH = 7.4): 2.4968238
• Log P: 2.7893167
• 摩尔折射率: 160.6036 cm^3
• 极化性: 63.129257 Å^3
• 极化表面积: 108.05 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: 2.73
• LOG S: -4.57
• 溶解度: 1.58e-02 g/l

详细说明

DrugBank - DB02243

Drug information: experimental