(2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide hydrochloride

• ChemBase编号: 201888
• 分子式: C24H39ClN4O4S
• 平均质量: 515.10886
• 单一同位素质量: 514.23805443
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)OC)C(C)C)N.Cl
• InChI: InChI=1S/C24H38N4O4S.ClH/c1-16(2)21(23(30)26-15-17-5-7-19(32-3)8-6-17)27-22(29)18-9-12-28(13-10-18)24(31)20(25)11-14-33-4;/h5-8,16,18,20-21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29);1H/t20-,21-;/m0./s1
• InChIKey: YIHGWRAGWDZNHG-GUTACTQSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide hydrochloride
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide hydrochloride

登记号

• PubChem SID: 164257798
• PubChem CID: 52993905

理论计算性质

• Acid pKa: 12.578602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.545129
• LogD (pH = 7.4): 0.075676486
• Log P: 1.1207488
• 摩尔折射率: 131.6712 cm^3
• 极化性: 51.64629 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 11
• 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