N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 442345
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc2c(OCO2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O4/c24-19-10-16(12-23(19)11-15-3-6-21-7-4-15)20(25)22-8-5-14-1-2-17-18(9-14)27-13-26-17/h1-4,6-7,9,16H,5,8,10-13H2,(H,22,25)
• InChIKey: UEYLACIZRJRKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4730169
• LogD (pH = 7.4): 0.58100104
• Log P: 0.5826207
• 摩尔折射率: 97.5496 cm^3
• 极化性: 37.931454 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.94
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6