6-cyano-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 392955
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cnc(C#N)cc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(nc1)C#N)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-3-4-12-9-19(23(2,21)22)10-14(12)18-15(20)11-5-6-13(7-16)17-8-11/h5-6,8,12,14H,3-4,9-10H2,1-2H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: WPNGSGLUSRJGMT-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.701998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12907618
• LogD (pH = 7.4): 0.1290765
• Log P: 0.12907669
• 摩尔折射率: 85.3021 cm^3
• 极化性: 33.489513 Å^3
• 极化表面积: 103.16 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.0
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 4