2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 10824
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1cccc2c1C(=NC(C2)(C)C)NC(CCSC)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: ZMGKDFXVKGOIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-4-(methylsulfanyl)butanoic acid
• 别名: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl amino)-4-methylsulfanylbutyric acid

登记号

• CAS号: 187884-93-1
• MDL号: MFCD00608485
• PubChem SID: 160974131
• PubChem CID: 2861345

理论计算性质

• Acid pKa: 3.0403583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.184651
• LogD (pH = 7.4): 1.1609925
• Log P: 1.1847986
• 摩尔折射率: 87.0207 cm^3
• 极化性: 33.357376 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Rare Derivatives of Natural Compounds