N-[(3S,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 418547
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H22F2N2O3/c1-12-4-6-14(7-5-12)16-10-25(11-17(16)24-13(2)26)21(27)15-8-9-18(28-3)20(23)19(15)22/h4-9,16-17H,10-11H2,1-3H3,(H,24,26)/t16-,17+/m0/s1
• InChIKey: LCZWDZGRVBGWQU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.004446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4955842
• LogD (pH = 7.4): 2.4955842
• Log P: 2.4955845
• 摩尔折射率: 101.3386 cm^3
• 极化性: 37.969612 Å^3
• 极化表面积: 58.64 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: 2.3
• LOG S: -4.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4