1-tert-butyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 565785
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CC(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)C1)C(C)(C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-12-9-20-15(13(2)17(12)25-7)11-21(6)18(24)14-8-16(23)22(10-14)19(3,4)5/h9,14H,8,10-11H2,1-7H3
• InChIKey: RREMMBUKMMNDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22376378
• LogD (pH = 7.4): 1.1176176
• Log P: 1.174532
• 摩尔折射率: 97.1408 cm^3
• 极化性: 37.431564 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.18
• LOG S: -2.74
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5