N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 612994
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)n(ccc1)C
• Canonical SMILES: CN(C(=O)c1cccn1C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-19-11-6-9-17(19)18(22)20(2)13-15-10-12-21(14-15)16-7-4-3-5-8-16/h3-9,11,15H,10,12-14H2,1-2H3
• InChIKey: UUJCLWICLULKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3188012
• LogD (pH = 7.4): 2.4680374
• Log P: 2.4703147
• 摩尔折射率: 90.5306 cm^3
• 极化性: 33.690407 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.11
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4