(2S,4R)-4-[2-(difluoromethoxy)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 505977
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2c(OC(F)F)cccc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1OC(F)F)CC
• InChI: InChI=1S/C18H25F2N3O3/c1-4-23(5-2)17(25)14-10-12(11-22(14)3)21-16(24)13-8-6-7-9-15(13)26-18(19)20/h6-9,12,14,18H,4-5,10-11H2,1-3H3,(H,21,24)/t12-,14+/m1/s1
• InChIKey: FKSBFOFDCLQQLL-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(difluoromethoxy)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(difluoromethoxy)benzamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[2-(difluoromethoxy)benzoyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.066224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45829925
• LogD (pH = 7.4): 1.718915
• Log P: 1.8274605
• 摩尔折射率: 94.0336 cm^3
• 极化性: 35.623684 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7