3-(dimethylamino)-N-(2-methoxy-6-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 396860
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCC(C1)N(C)C)C
• InChI: InChI=1S/C15H23N3O2/c1-11-6-5-7-13(20-4)14(11)16-15(19)18-9-8-12(10-18)17(2)3/h5-7,12H,8-10H2,1-4H3,(H,16,19)
• InChIKey: UJRCYPATSGJOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-(2-methoxy-6-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-(2-methoxy-6-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-(2-methoxy-6-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.981222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4478943
• LogD (pH = 7.4): 0.22296786
• Log P: 1.6473593
• 摩尔折射率: 81.4812 cm^3
• 极化性: 30.632032 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3