methyl (2S)-1-[2-(2-chloro-6-fluorobenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 764103
• 分子式: C21H19ClFN3O5S
• 平均质量: 479.9090632
• 单一同位素质量: 479.07179762
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)N1[C@H](C(=O)OC)CCC1)CC2=O
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C21H19ClFN3O5S/c1-31-20(30)14-6-3-7-26(14)19(29)10-8-13-17(15(27)9-10)32-21(24-13)25-18(28)16-11(22)4-2-5-12(16)23/h2,4-5,10,14H,3,6-9H2,1H3,(H,24,25,28)/t10?,14-/m0/s1
• InChIKey: HJVZQFNBHBDQKJ-SBNLOKMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(2-chloro-6-fluorobenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(2-chloro-6-fluorobenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({2-[(2-chloro-6-fluorobenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.713554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.573914
• LogD (pH = 7.4): 2.5719397
• Log P: 2.5739393
• 摩尔折射率: 114.9189 cm^3
• 极化性: 43.42407 Å^3
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.03
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 4