N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(2,4-difluorophenyl)acetamide

• ChemBase编号: 479478
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: [C@H]1([C@@H](NC(=O)Cc2c(cc(cc2)F)F)CN(C1)CCOC)C1CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-7-6-22-10-15(12-2-3-12)17(11-22)21-18(23)8-13-4-5-14(19)9-16(13)20/h4-5,9,12,15,17H,2-3,6-8,10-11H2,1H3,(H,21,23)/t15-,17+/m1/s1
• InChIKey: ZZFMLOKAJABRBY-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0212429
• LogD (pH = 7.4): 0.693637
• Log P: 1.9801878
• 摩尔折射率: 87.9103 cm^3
• 极化性: 33.77388 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7