(2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 709823
• 分子式: C15H19F2N3O3
• 平均质量: 327.3264664
• 单一同位素质量: 327.13944792
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(c(c1F)F)OC)N
• InChI: InChI=1S/C15H19F2N3O3/c1-3-19-14(21)10-6-8(18)7-20(10)15(22)9-4-5-11(23-2)13(17)12(9)16/h4-5,8,10H,3,6-7,18H2,1-2H3,(H,19,21)/t8-,10+/m1/s1
• InChIKey: KMPMPWWAHMKESJ-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2,3-difluoro-4-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.562441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9259703
• LogD (pH = 7.4): -1.7239048
• Log P: 0.013669908
• 摩尔折射率: 79.6396 cm^3
• 极化性: 30.097086 Å^3
• 极化表面积: 84.66 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: 2
• Log P: -0.9
• LOG S: -2.13
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4