(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)-3-phenylpropanamide hydrochloride

• ChemBase编号: 212240
• 分子式: C28H39ClN4O3
• 平均质量: 515.08726
• 单一同位素质量: 514.27106881
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)Cc2ccccc2)CC1)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)Cc1ccccc1)N)C.Cl
• InChI: InChI=1S/C28H38N4O3.ClH/c1-19(2)17-24(29)28(35)32-15-13-22(14-16-32)26(33)31-25(18-21-7-5-4-6-8-21)27(34)30-23-11-9-20(3)10-12-23;/h4-12,19,22,24-25H,13-18,29H2,1-3H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
• InChIKey: KQITYVDHXZPIPH-DKIIUIKKSA-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-(4-methylphenyl)-3-phenylpropanamide hydrochloride
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)-3-phenylpropanamide hydrochloride

登记号

• PubChem SID: 164268150
• PubChem CID: 52994152

理论计算性质

• Acid pKa: 12.607694
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.78112644
• LogD (pH = 7.4): 2.3962934
• Log P: 3.4564497
• 摩尔折射率: 139.4033 cm^3
• 极化性: 53.72224 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds