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

• ChemBase编号: 209680
• 分子式: C23H36ClFN4O3S
• 平均质量: 503.0733432
• 单一同位素质量: 502.21806793
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1c(F)cccc1)C(C)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccccc1F)C(C)C)N.Cl
• InChI: InChI=1S/C23H35FN4O3S.ClH/c1-15(2)20(22(30)26-14-17-6-4-5-7-18(17)24)27-21(29)16-8-11-28(12-9-16)23(31)19(25)10-13-32-3;/h4-7,15-16,19-20H,8-14,25H2,1-3H3,(H,26,30)(H,27,29);1H/t19-,20-;/m0./s1
• InChIKey: NHQALVKYUQDDAS-FKLPMGAJSA-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-[(2-fluorophenyl)methyl]-3-methylbutanamide hydrochloride
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-fluorophenyl)methyl]-3-methylbutanamide hydrochloride

登记号

• PubChem SID: 164265590
• PubChem CID: 52994081

理论计算性质

• Acid pKa: 12.184738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2447509
• LogD (pH = 7.4): 0.37605256
• Log P: 1.421122
• 摩尔折射率: 125.4244 cm^3
• 极化性: 48.80546 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 10
• 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