(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(2-methoxy-5-methylphenyl)propanamide

• ChemBase编号: 209947
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2c(ccc(c2)C)OC)C)CC1)[C@H](CC(C)C)N
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C)C
• InChI: InChI=1S/C23H36N4O4/c1-14(2)12-18(24)23(30)27-10-8-17(9-11-27)22(29)25-16(4)21(28)26-19-13-15(3)6-7-20(19)31-5/h6-7,13-14,16-18H,8-12,24H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-/m0/s1
• InChIKey: AQAWWQPFTXWROG-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(2-methoxy-5-methylphenyl)propanamide
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(2-methoxy-5-methylphenyl)propanamide

登记号

• PubChem SID: 164265857
• PubChem CID: 7093670

理论计算性质

• LogD (pH = 5.5): -1.0328665
• LogD (pH = 7.4): 0.5822916
• Log P: 1.642452
• 摩尔折射率: 121.2475 cm^3
• 极化性: 46.660927 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.83836
• 质子受体: 5
• 质子供体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds