{[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 620954
• 分子式: C14H23FN4O2S
• 平均质量: 330.4214232
• 单一同位素质量: 330.15257522
• SMILES: S(=O)(=O)(N[C@H]1CN(c2c(F)cncc2)C[C@@H]1CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)c1ccncc1F
• InChI: InChI=1S/C14H23FN4O2S/c1-4-5-11-9-19(14-6-7-16-8-12(14)15)10-13(11)17-22(20,21)18(2)3/h6-8,11,13,17H,4-5,9-10H2,1-3H3/t11-,13-/m0/s1
• InChIKey: CAIJAWXANGDUGZ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-1-(3-fluoropyridin-4-yl)-4-propylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-1-(3-fluoro-4-pyridinyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• 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
• Acid pKa: 10.745938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15886293
• LogD (pH = 7.4): 0.7973384
• Log P: 0.8311813
• 摩尔折射率: 84.2938 cm^3
• 极化性: 32.97899 Å^3

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.75