methyl (2S)-1-(2-cyclobutaneamido-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 576571
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)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)C1CCC1
• InChI: InChI=1S/C19H23N3O5S/c1-27-18(26)13-6-3-7-22(13)17(25)11-8-12-15(14(23)9-11)28-19(20-12)21-16(24)10-4-2-5-10/h10-11,13H,2-9H2,1H3,(H,20,21,24)/t11?,13-/m0/s1
• InChIKey: NKASKRDHYKPQAB-YUZLPWPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-cyclobutaneamido-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-cyclobutaneamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({2-[(cyclobutylcarbonyl)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: 10.637315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1973802
• LogD (pH = 7.4): 1.1971443
• Log P: 1.1973833
• 摩尔折射率: 101.2274 cm^3
• 极化性: 38.80839 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: 1.49
• LOG S: -3.8
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 4