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

• ChemBase编号: 357777
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2c(nccc2)N(C)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccnc1N(C)C)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-7-12-10-20(24(4,22)23)11-14(12)18-16(21)13-8-6-9-17-15(13)19(2)3/h6,8-9,12,14H,5,7,10-11H2,1-4H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: URBSZOBXDRAKFM-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4233411
• LogD (pH = 7.4): 0.5870486
• Log P: 0.58963156
• 摩尔折射率: 94.6946 cm^3
• 极化性: 36.450493 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5