N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 607931
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc([nH]c1=O)C(C)C)CCOC
• InChI: InChI=1S/C19H31N3O3/c1-5-6-14-11-22(9-10-25-4)12-17(14)21-19(24)15-7-8-16(13(2)3)20-18(15)23/h7-8,13-14,17H,5-6,9-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,17-/m0/s1
• InChIKey: GRUWBPNTOSPMMR-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.698219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.567493
• LogD (pH = 7.4): 0.15962604
• Log P: 1.3987381
• 摩尔折射率: 100.9008 cm^3
• 极化性: 38.422817 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.78
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 8