N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 382457
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2nc(ccc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccc(n1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-4-6-12-9-18(22(3,20)21)10-14(12)17-15(19)13-8-5-7-11(2)16-13/h5,7-8,12,14H,4,6,9-10H2,1-3H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: UPGYKRBGTYHIJU-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-6-methylpyridine-2-carboxamide
• 别名: 6-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.764796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40425465
• LogD (pH = 7.4): 0.40434945
• Log P: 0.40435067
• 摩尔折射率: 84.172 cm^3
• 极化性: 33.39189 Å^3
• 极化表面积: 79.37 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: 1.51
• LOG S: -2.86
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4