methyl (2S)-2-[(2-cyclobutaneamido-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)formamido]-2-phenylacetate

• ChemBase编号: 334306
• 分子式: C22H23N3O5S
• 平均质量: 441.50012
• 单一同位素质量: 441.13584185
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N[C@H](C(=O)OC)c1ccccc1)CC2=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1
• InChI: InChI=1S/C22H23N3O5S/c1-30-21(29)17(12-6-3-2-4-7-12)24-20(28)14-10-15-18(16(26)11-14)31-22(23-15)25-19(27)13-8-5-9-13/h2-4,6-7,13-14,17H,5,8-11H2,1H3,(H,24,28)(H,23,25,27)/t14?,17-/m0/s1
• InChIKey: NWEVJJWLNXIZMB-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(2-cyclobutaneamido-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)formamido]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[(2-cyclobutaneamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-5-yl)formamido]-2-phenylacetate
• 别名: methyl (2S)-[({2-[(cyclobutylcarbonyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 10.515458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.292379
• LogD (pH = 7.4): 2.2920718
• Log P: 2.2923827
• 摩尔折射率: 113.4023 cm^3
• 极化性: 43.532257 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.22
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 6