N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 732030
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cc(=O)n(cc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccn(c(=O)c1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-5-12-9-18(23(3,21)22)10-13(12)16-15(20)11-6-7-17(2)14(19)8-11/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,16,20)/t12-,13-/m0/s1
• InChIKey: IJIZJAGDDQEXML-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85043514
• LogD (pH = 7.4): -0.8504343
• Log P: -0.8504343
• 摩尔折射率: 87.7364 cm^3
• 极化性: 34.221794 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.87
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4