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

• ChemBase编号: 747675
• 分子式: C19H19N3O6S
• 平均质量: 417.43566
• 单一同位素质量: 417.09945634
• SMILES: c12c(nc(s1)NC(=O)c1occc1)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)c1ccco1
• InChI: InChI=1S/C19H19N3O6S/c1-27-18(26)12-4-2-6-22(12)17(25)10-8-11-15(13(23)9-10)29-19(20-11)21-16(24)14-5-3-7-28-14/h3,5,7,10,12H,2,4,6,8-9H2,1H3,(H,20,21,24)/t10?,12-/m0/s1
• InChIKey: WBIDGRGYJQXZDH-KFJBMODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.589928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8874058
• LogD (pH = 7.4): 0.88478357
• Log P: 0.8874394
• 摩尔折射率: 102.2886 cm^3
• 极化性: 38.679237 Å^3
• 极化表面积: 118.81 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: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.3
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 4