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

• ChemBase编号: 389913
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2c(CNC(=O)[C@H](NC(=O)C)CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC[C@H](C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)NC(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-3-19(24-15(2)26)21(27)23-13-17-9-6-11-22-20(17)25-12-10-16-7-4-5-8-18(16)14-25/h4-9,11,19H,3,10,12-14H2,1-2H3,(H,23,27)(H,24,26)/t19-/m1/s1
• InChIKey: VLZBFARMZJGCFJ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: (2R)-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-acetamidobutanamide
• 别名: (2R)-2-(acetylamino)-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.642552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4908485
• LogD (pH = 7.4): 2.1313121
• Log P: 2.153055
• 摩尔折射率: 106.304 cm^3
• 极化性: 40.18137 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6