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

• ChemBase编号: 501975
• 分子式: C15H20ClFN2O3S
• 平均质量: 362.8473032
• 单一同位素质量: 362.08671941
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)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)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O3S/c1-3-4-11-8-19(9-14(11)18-23(2,21)22)15(20)10-5-6-13(17)12(16)7-10/h5-7,11,14,18H,3-4,8-9H2,1-2H3/t11-,14-/m1/s1
• InChIKey: AGQWUAZIKRCMEA-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.533002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8515456
• LogD (pH = 7.4): 1.851266
• Log P: 1.8515493
• 摩尔折射率: 87.1306 cm^3
• 极化性: 34.187508 Å^3
• 极化表面积: 66.48 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: 2.05
• LOG S: -3.6
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4