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

• ChemBase编号: 863279
• 分子式: C15H23FN4O3S
• 平均质量: 358.4315232
• 单一同位素质量: 358.14748984
• SMILES: N1(c2ncccc2F)C[C@@H]([C@H](C1)CCC)NC(=O)CNS(=O)(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)c1ncccc1F
• InChI: InChI=1S/C15H23FN4O3S/c1-3-5-11-9-20(15-12(16)6-4-7-17-15)10-13(11)19-14(21)8-18-24(2,22)23/h4,6-7,11,13,18H,3,5,8-10H2,1-2H3,(H,19,21)/t11-,13-/m0/s1
• InChIKey: AKDIPHRHPDMSHC-AAEUAGOBSA-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]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[(3R*,4S*)-1-(3-fluoro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3126133
• LogD (pH = 7.4): 0.3281621
• Log P: 0.32905784
• 摩尔折射率: 88.8427 cm^3
• 极化性: 34.57326 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6