1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 590007
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H23N3O2S/c1-2-19-10-11(9-15(19)20)16(21)17-8-7-14-18-12-5-3-4-6-13(12)22-14/h11H,2-10H2,1H3,(H,17,21)
• InChIKey: OTEKAPCHUFFOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.417229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9475141
• LogD (pH = 7.4): 0.9483047
• Log P: 0.94831485
• 摩尔折射率: 85.5519 cm^3
• 极化性: 32.88658 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.89
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5