3-(dimethylamino)-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 387506
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C17H26N4O3/c1-5-16(22)19-14-10-12(6-7-15(14)24-4)18-17(23)21-9-8-13(11-21)20(2)3/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,18,23)(H,19,22)
• InChIKey: VALABTBVQFNZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-[4-methoxy-3-(propionylamino)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.313003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0230715
• LogD (pH = 7.4): -0.35220432
• Log P: 1.0721841
• 摩尔折射率: 95.9299 cm^3
• 极化性: 35.60338 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.23
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5