(2S,3R)-3-hydroxy-2-({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)butanamide

• ChemBase编号: 569163
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: [C@@H](NCc1cc(c(OC(C)C)cc1)CC=C)(C(=O)N)[C@H](O)C
• Canonical SMILES: C=CCc1cc(CN[C@H](C(=O)N)[C@H](O)C)ccc1OC(C)C
• InChI: InChI=1S/C17H26N2O3/c1-5-6-14-9-13(7-8-15(14)22-11(2)3)10-19-16(12(4)20)17(18)21/h5,7-9,11-12,16,19-20H,1,6,10H2,2-4H3,(H2,18,21)/t12-,16+/m1/s1
• InChIKey: BJITVRUGRDIEBR-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}amino)butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)butanamide
• 别名: (2S,3R)-2-[(3-allyl-4-isopropoxybenzyl)amino]-3-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 14.656424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3972926
• LogD (pH = 7.4): 1.3124567
• Log P: 1.855347
• 摩尔折射率: 87.5871 cm^3
• 极化性: 34.36619 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 9