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

• ChemBase编号: 734162
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1ncccc1C(=O)NC
• InChI: InChI=1S/C15H24N4O3S/c1-4-6-11-9-19(10-13(11)18-23(3,21)22)14-12(15(20)16-2)7-5-8-17-14/h5,7-8,11,13,18H,4,6,9-10H2,1-3H3,(H,16,20)/t11-,13-/m0/s1
• InChIKey: USMUGYQHHJEPQY-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: N-methyl-2-{(3R*,4S*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.486621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22443637
• LogD (pH = 7.4): 0.363512
• Log P: 0.3659555
• 摩尔折射率: 89.7979 cm^3
• 极化性: 34.618336 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.35
• LOG S: -3.29
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5