(2S,4R)-4-[2-(2,4-difluorophenoxy)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 676503
• 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](C1)NC(=O)COc1c(cc(cc1)F)F)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)COc1ccc(cc1F)F)CC
• InChI: InChI=1S/C18H25F2N3O3/c1-4-23(5-2)18(25)15-9-13(10-22(15)3)21-17(24)11-26-16-7-6-12(19)8-14(16)20/h6-8,13,15H,4-5,9-11H2,1-3H3,(H,21,24)/t13-,15+/m1/s1
• InChIKey: BVMGJOCCWFMJGN-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9779625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47250995
• LogD (pH = 7.4): 0.8697377
• Log P: 1.0065066
• 摩尔折射率: 93.2859 cm^3
• 极化性: 35.763412 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: 1.36
• LOG S: -3.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7