diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase编号: 67469
• 分子式: C24H24N6O4S2
• 平均质量: 524.61516
• 单一同位素质量: 524.13004528
• SMILES: N12C(=C(CS[C@@H]1[C@](C2=O)(OC)N)CSc1n(nnn1)C)C(=O)OC(c1ccccc1)c1ccccc1
• Canonical SMILES: CO[C@@]1(N)C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)CSc1nnnn1C
• InChI: InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
• InChIKey: QGXKMJVEULWQSB-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC传统名: diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 别名: 7-MAC

登记号

• CAS号: 56610-72-1
• PubChem SID: 162033204
• PubChem CID: 12882026

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.767258
• LogD (pH = 7.4): 3.5532217
• Log P: 3.58263
• 摩尔折射率: 151.0997 cm^3
• 极化性: 53.434402 Å^3
• 极化表面积: 125.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

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

• 纯度: 95+%