N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase编号: 782514
• 分子式: C16H25FN4O2S
• 平均质量: 356.4587032
• 单一同位素质量: 356.16822528
• SMILES: S(=O)(=O)(N[C@H]1CN(c2ncccc2F)C[C@@H]1CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1ncccc1F
• InChI: InChI=1S/C16H25FN4O2S/c1-2-6-13-11-20(16-14(17)7-5-8-18-16)12-15(13)19-24(22,23)21-9-3-4-10-21/h5,7-8,13,15,19H,2-4,6,9-12H2,1H3/t13-,15-/m0/s1
• InChIKey: ZBVVQNXCGSTLKZ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-1-(3-fluoro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.401235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8150066
• LogD (pH = 7.4): 1.8308418
• Log P: 1.8314363
• 摩尔折射率: 92.1483 cm^3
• 极化性: 35.929153 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4