(5R,6R)-6-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase编号: 197598
• 分子式: C15H18N4O6S
• 平均质量: 382.39162
• 单一同位素质量: 382.09470532
• SMILES: N12[C@@H]([C@@H](C1=O)NC=C1C(=O)N(C(=O)N(C1=O)C)C)SC(C2C(=O)O)(C)C
• Canonical SMILES: OC(=O)C1N2C(=O)[C@H]([C@H]2SC1(C)C)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C15H18N4O6S/c1-15(2)8(13(23)24)19-11(22)7(12(19)26-15)16-5-6-9(20)17(3)14(25)18(4)10(6)21/h5,7-8,12,16H,1-4H3,(H,23,24)/t7-,8?,12-/m1/s1
• InChIKey: SWFXBXZUKIQEGK-GXLJVTAKSA-N

名称和登记号

名称

• IUPAC标准名: (5R,6R)-6-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC传统名: (5R,6R)-6-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

登记号

• PubChem SID: 164253508
• PubChem CID: 16399001

理论计算性质

• Acid pKa: 3.3862255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2151968
• LogD (pH = 7.4): -4.520805
• Log P: -1.1144459
• 摩尔折射率: 88.9992 cm^3
• 极化性: 34.640163 Å^3
• 极化表面积: 127.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds