N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 618722
• 分子式: C13H18FN3O2S
• 平均质量: 299.3643232
• 单一同位素质量: 299.11037605
• SMILES: N1(C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H18FN3O2S/c1-20(18,19)16-12-8-17(7-10(12)9-2-3-9)13-4-5-15-6-11(13)14/h4-6,9-10,12,16H,2-3,7-8H2,1H3/t10-,12+/m1/s1
• InChIKey: MZAXGBHXPWEIBK-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-fluoro-4-pyridinyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.377666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4536741
• LogD (pH = 7.4): 0.18453941
• Log P: 0.21860808
• 摩尔折射率: 73.8711 cm^3
• 极化性: 28.912237 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.11
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3