(2R)-4-methyl-2-({4-phenyl-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}formamido)pentanoic acid hydrochloride

• ChemBase编号: 213742
• 分子式: C22H32ClN3O4S
• 平均质量: 470.02518
• 单一同位素质量: 469.1802052
• SMILES: C(=O)(C1(CCN(C(=O)[C@@H]2NCSC2)CC1)c1ccccc1)N[C@@H](C(=O)O)CC(C)C.Cl
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1NCSC1)c1ccccc1)C.Cl
• InChI: InChI=1S/C22H31N3O4S.ClH/c1-15(2)12-17(20(27)28)24-21(29)22(16-6-4-3-5-7-16)8-10-25(11-9-22)19(26)18-13-30-14-23-18;/h3-7,15,17-18,23H,8-14H2,1-2H3,(H,24,29)(H,27,28);1H/t17-,18-;/m1./s1
• InChIKey: WZWBTSSVSFKZEF-JAXOOIEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-methyl-2-({4-phenyl-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}formamido)pentanoic acid hydrochloride
• IUPAC传统名: (2R)-4-methyl-2-({4-phenyl-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}formamido)pentanoic acid hydrochloride

登记号

• PubChem SID: 164269652
• PubChem CID: 44666617

理论计算性质

• Acid pKa: 3.6944175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5609924
• LogD (pH = 7.4): -0.9187615
• Log P: -0.56731975
• 摩尔折射率: 116.3886 cm^3
• 极化性: 45.87675 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7
• 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