3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 617373
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCc2nc(ccc2)C)CCC1=O
• Canonical SMILES: O=C(NCc1cccc(n1)C)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O4/c1-15-3-2-4-17(24-15)13-23-20(26)7-9-22(10-8-21(27)25-22)12-16-5-6-18-19(11-16)29-14-28-18/h2-6,11H,7-10,12-14H2,1H3,(H,23,26)(H,25,27)
• InChIKey: FJEJTFXGTAQSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(6-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.641095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0939231
• LogD (pH = 7.4): 1.1791224
• Log P: 1.1803278
• 摩尔折射率: 105.7351 cm^3
• 极化性: 41.529976 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.29
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7