(2R)-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid hydrochloride

• ChemBase编号: 182333
• 分子式: C17H22ClNO5
• 平均质量: 355.81328
• 单一同位素质量: 355.11865049
• SMILES: c12c(CN[C@@H](C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)C)O.Cl
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C)C.Cl
• InChI: InChI=1S/C17H21NO5.ClH/c1-4-9(2)15(17(21)22)18-8-12-13(19)6-5-11-10(3)7-14(20)23-16(11)12;/h5-7,9,15,18-19H,4,8H2,1-3H3,(H,21,22);1H/t9?,15-;/m1./s1
• InChIKey: TVFBNAFBKZTUBE-FDDQUTDISA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid hydrochloride
• IUPAC传统名: (2R)-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}-3-methylpentanoic acid hydrochloride

登记号

• PubChem SID: 164238243
• PubChem CID: 52993237

理论计算性质

• Acid pKa: 1.4216372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21369135
• LogD (pH = 7.4): -0.581665
• Log P: 0.24299946
• 摩尔折射率: 85.2346 cm^3
• 极化性: 33.09513 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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