N-(1-benzylpyrrolidin-3-yl)-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 427463
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(NC(C(=O)NC1CN(Cc2ccccc2)CC1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-20(2,22-18(24)17-9-6-12-26-17)19(25)21-16-10-11-23(14-16)13-15-7-4-3-5-8-15/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: BJUGNTPGRNGFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{2-[(1-benzylpyrrolidin-3-yl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.247144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.02358778
• LogD (pH = 7.4): 1.7932545
• Log P: 2.5480099
• 摩尔折射率: 104.132 cm^3
• 极化性: 40.003994 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6