2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 821705
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(CC(CN(C(=O)Cc2cc3c(OCO3)cc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O3/c1-22(13-17-9-10-23(14-17)18-5-3-2-4-6-18)21(24)12-16-7-8-19-20(11-16)26-15-25-19/h2-8,11,17H,9-10,12-15H2,1H3
• InChIKey: FWPDMVMRLSDRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6986341
• LogD (pH = 7.4): 2.8478749
• Log P: 2.8501523
• 摩尔折射率: 100.8159 cm^3
• 极化性: 38.73493 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5