N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 841943
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc[nH]1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O/c1-14-5-6-16(10-15(14)2)12-22-9-7-17(13-22)11-21-19(23)18-4-3-8-20-18/h3-6,8,10,17,20H,7,9,11-13H2,1-2H3,(H,21,23)
• InChIKey: VHAHLWGITYBYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797927
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.39385623
• LogD (pH = 7.4): 1.1129084
• Log P: 2.8831582
• 摩尔折射率: 94.9337 cm^3
• 极化性: 35.84811 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.1
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5