1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 315297
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(=O)n(c1)C)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-3-4-14-12-22(16-7-9-25-10-8-16)13-17(14)20-19(24)15-5-6-18(23)21(2)11-15/h5-6,11,14,16-17H,3-4,7-10,12-13H2,1-2H3,(H,20,24)/t14-,17-/m0/s1
• InChIKey: LBMWGMBBDVZFLX-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.52715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9949927
• LogD (pH = 7.4): -1.7058587
• Log P: 0.38881865
• 摩尔折射率: 98.3397 cm^3
• 极化性: 37.69831 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.2
• LOG S: -3.61
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5