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

• ChemBase编号: 505200
• 分子式: C15H23FN4O3S
• 平均质量: 358.4315232
• 单一同位素质量: 358.14748984
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CNS(=O)(=O)C)C(C)C)c1c(F)cncc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23FN4O3S/c1-10(2)11-8-20(14-4-5-17-6-12(14)16)9-13(11)19-15(21)7-18-24(3,22)23/h4-6,10-11,13,18H,7-9H2,1-3H3,(H,19,21)/t11-,13+/m1/s1
• InChIKey: NSKMGLAKBKTSMF-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-isopropylpyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[(3R*,4S*)-1-(3-fluoro-4-pyridinyl)-4-isopropyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.1493635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0953674
• LogD (pH = 7.4): -0.45731843
• Log P: -0.42294925
• 摩尔折射率: 88.4768 cm^3
• 极化性: 34.569077 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5