2-acetamido-3-hydroxy-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 666990
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(c2c(CNC(=O)C(NC(=O)C)CO)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: OCC(C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)NC(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14(26)23-18(13-25)20(27)22-11-16-7-4-9-21-19(16)24-10-8-15-5-2-3-6-17(15)12-24/h2-7,9,18,25H,8,10-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: PDFNKDLCJIFFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-3-hydroxy-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-acetamido-3-hydroxypropanamide
• 别名: N~2~-acetyl-N~1~-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}serinamide

理论计算性质

JChem

• Acid pKa: 12.073918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.078583956
• LogD (pH = 7.4): 0.5618733
• Log P: 0.58362246
• 摩尔折射率: 103.3237 cm^3
• 极化性: 38.973522 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6