N-[(3S,4R)-1-(3-cyano-5-fluorobenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 641801
• 分子式: C16H20FN3O3S
• 平均质量: 353.4117032
• 单一同位素质量: 353.12094074
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C16H20FN3O3S/c1-3-4-12-9-20(10-15(12)19-24(2,22)23)16(21)13-5-11(8-18)6-14(17)7-13/h5-7,12,15,19H,3-4,9-10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: LJOTYYQZROOJQI-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-cyano-5-fluorobenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(3-cyano-5-fluorobenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(3-cyano-5-fluorobenzoyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.533002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.103597
• LogD (pH = 7.4): 1.1033176
• Log P: 1.1036007
• 摩尔折射率: 88.0474 cm^3
• 极化性: 34.081367 Å^3
• 极化表面积: 90.27 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.52
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 4