N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2,3-difluoro-6-methoxybenzamide

• ChemBase编号: 629814
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: C(=O)(c1c(c(ccc1OC)F)F)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: COc1ccc(c(c1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)F)F
• InChI: InChI=1S/C17H20F2N2O3/c1-9(22)21-7-11(10-3-4-10)13(8-21)20-17(23)15-14(24-2)6-5-12(18)16(15)19/h5-6,10-11,13H,3-4,7-8H2,1-2H3,(H,20,23)/t11-,13+/m1/s1
• InChIKey: FDCASRCHHUAHCU-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2,3-difluoro-6-methoxybenzamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2,3-difluoro-6-methoxybenzamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2,3-difluoro-6-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.063308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1162207
• LogD (pH = 7.4): 1.1162126
• Log P: 1.116221
• 摩尔折射率: 83.5498 cm^3
• 极化性: 31.505264 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: 1.11
• LOG S: -2.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4