N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase编号: 393080
• 分子式: C15H22FN3O2S
• 平均质量: 327.4174832
• 单一同位素质量: 327.14167618
• SMILES: N1(c2ncccc2F)C[C@@H]([C@@H](NS(=O)(=O)CCC)C1)C1CC1
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1F
• InChI: InChI=1S/C15H22FN3O2S/c1-2-8-22(20,21)18-14-10-19(9-12(14)11-5-6-11)15-13(16)4-3-7-17-15/h3-4,7,11-12,14,18H,2,5-6,8-10H2,1H3/t12-,14+/m1/s1
• InChIKey: FVAGTDYOFKHVCU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-2-yl)pyrrolidin-3-yl]propane-1-sulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-fluoro-2-pyridinyl)-3-pyrrolidinyl]-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.296956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8281585
• LogD (pH = 7.4): 1.8438867
• Log P: 1.8445852
• 摩尔折射率: 83.581 cm^3
• 极化性: 32.57017 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5