N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 551964
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cc(ncc1)NC)C1CC1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-16-14-7-11(5-6-17-14)15(20)18-13-9-19(23(2,21)22)8-12(13)10-3-4-10/h5-7,10,12-13H,3-4,8-9H2,1-2H3,(H,16,17)(H,18,20)/t12-,13+/m1/s1
• InChIKey: IMLZEDGUSPXGIN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.414235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76247317
• LogD (pH = 7.4): -0.66826427
• Log P: -0.66690964
• 摩尔折射率: 88.6052 cm^3
• 极化性: 33.903328 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4