2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 860051
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NC[C@H]1CCCN1
• InChI: InChI=1S/C18H23N3O/c1-13-11-17(18(22)20-12-15-7-6-10-19-15)14(2)21(13)16-8-4-3-5-9-16/h3-5,8-9,11,15,19H,6-7,10,12H2,1-2H3,(H,20,22)/t15-/m1/s1
• InChIKey: GKUYCYQEYQKEKV-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]pyrrole-3-carboxamide
• 别名: 2,5-dimethyl-1-phenyl-N-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.175066
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.72614837
• LogD (pH = 7.4): -0.39051396
• Log P: 2.5093646
• 摩尔折射率: 100.0205 cm^3
• 极化性: 34.69402 Å^3
• 极化表面积: 46.06 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: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.67
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 4