(2S,3R)-2-amino-3-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 734734
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@H]([C@H](O)C)N)cccn1
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N)O
• InChI: InChI=1S/C21H29N5O2/c1-15-6-3-4-8-18(15)25-10-12-26(13-11-25)20-17(7-5-9-23-20)14-24-21(28)19(22)16(2)27/h3-9,16,19,27H,10-14,22H2,1-2H3,(H,24,28)/t16-,19+/m1/s1
• InChIKey: GPAJGWJRBNSMIV-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• 别名: N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-threoninamide

理论计算性质

JChem

• Acid pKa: 14.539437
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3423352
• LogD (pH = 7.4): 1.0110639
• Log P: 1.6686505
• 摩尔折射率: 111.9663 cm^3
• 极化性: 42.264503 Å^3
• 极化表面积: 94.72 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: 0.75
• LOG S: -2.64
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 6