(2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

• ChemBase编号: 5992
• 分子式: C14H15N5O6S2
• 平均质量: 413.4288
• 单一同位素质量: 413.04637523
• SMILES: O=C([C@H]([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)/C(=N\OC)/c1csc(n1)N)O
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
• InChIKey: ZRDXEERHKBZJMY-KTFFUYHOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
• IUPAC传统名: (2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-2,6-dihydro-1,3-thiazine-4-carboxylic acid
• 别名: PCNOTAXIME GROUP

登记号

• PubChem SID: 160969417; 99444846
• PubChem CID: 6323466

理论计算性质

JChem

• Acid pKa: 2.5663958
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -3.0260231
• LogD (pH = 7.4): -5.505103
• Log P: 0.3325226
• 摩尔折射率: 95.5618 cm^3
• 极化性: 36.349873 Å^3
• 极化表面积: 176.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.15
• LOG S: -3.65
• 溶解度: 9.24e-02 g/l

详细说明

DrugBank - DB08375

Drug information: experimental