6-[(3R,4S)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 830370
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N[C@H]1CN(c2ncc(C(=O)N(C)C)cc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-6-13-10-20(11-14(13)18-24(4,22)23)15-8-7-12(9-17-15)16(21)19(2)3/h7-9,13-14,18H,5-6,10-11H2,1-4H3/t13-,14-/m0/s1
• InChIKey: MYCOXHJHCHHJOR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3R,4S)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: N,N-dimethyl-6-{(3R*,4S*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.497723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5051331
• LogD (pH = 7.4): 0.5881432
• Log P: 0.58963156
• 摩尔折射率: 94.6946 cm^3
• 极化性: 36.448387 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: 0.12
• LOG S: -3.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5