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

• ChemBase编号: 210279
• 分子式: C23H37ClN4O3
• 平均质量: 453.01788
• 单一同位素质量: 452.25541874
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)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)NCc1ccc(cc1)C)C)N)C.Cl
• InChI: InChI=1S/C23H36N4O3.ClH/c1-15(2)13-20(24)23(30)27-11-9-19(10-12-27)22(29)26-17(4)21(28)25-14-18-7-5-16(3)6-8-18;/h5-8,15,17,19-20H,9-14,24H2,1-4H3,(H,25,28)(H,26,29);1H/t17-,20-;/m0./s1
• InChIKey: FZHOZAPYEJCDNF-ZHXLSBKVSA-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)methyl]propanamide hydrochloride
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride

登记号

• PubChem SID: 164266189
• PubChem CID: 52994095

理论计算性质

• Acid pKa: 12.840383
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1682962
• LogD (pH = 7.4): 0.4468712
• Log P: 1.507028
• 摩尔折射率: 117.8385 cm^3
• 极化性: 45.980698 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

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