N,1,4,6-tetramethyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 458423
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-15-12-16(2)23(4)21(26)19(15)20(25)22(3)13-17-10-11-24(14-17)18-8-6-5-7-9-18/h5-9,12,17H,10-11,13-14H2,1-4H3
• InChIKey: ULVBSWAHSHMFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,4,6-tetramethyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1,4,6-tetramethyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N,1,4,6-tetramethyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7376252
• LogD (pH = 7.4): 1.8868624
• Log P: 1.8891397
• 摩尔折射率: 106.8008 cm^3
• 极化性: 39.56884 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4