N-[(3S,4R)-1-[4-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 351830
• 分子式: C16H22F2N2O4S
• 平均质量: 376.4186864
• 单一同位素质量: 376.12683463
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)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(cc1)OC(F)F
• InChI: InChI=1S/C16H22F2N2O4S/c1-3-4-12-9-20(10-14(12)19-25(2,22)23)15(21)11-5-7-13(8-6-11)24-16(17)18/h5-8,12,14,16,19H,3-4,9-10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: ODISBLXEQGZKGD-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[4-(difluoromethoxy)benzoyl]-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): 1.8738859
• LogD (pH = 7.4): 1.8736064
• Log P: 1.8738896
• 摩尔折射率: 88.5815 cm^3
• 极化性: 34.61753 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6