(2S)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-acetamido-4-methylpentanamide

• ChemBase编号: 361866
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(CNC(=O)[C@@H](NC(=O)C)CC(C)C)cccn1)N(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCc1cccnc1N(C)C)NC(=O)C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)9-14(19-12(3)21)16(22)18-10-13-7-6-8-17-15(13)20(4)5/h6-8,11,14H,9-10H2,1-5H3,(H,18,22)(H,19,21)/t14-/m0/s1
• InChIKey: OCSNQRUQNMXNGQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-acetamido-4-methylpentanamide
• IUPAC传统名: (2S)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-acetamido-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-{[2-(dimethylamino)-3-pyridinyl]methyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.869523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37433052
• LogD (pH = 7.4): 1.0918036
• Log P: 1.120281
• 摩尔折射率: 87.5314 cm^3
• 极化性: 33.246273 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.29
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5