N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide

• ChemBase编号: 324547
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c(ccc(c2)F)OC)C1)C1CC1)C
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)F
• InChI: InChI=1S/C16H21FN2O4S/c1-23-15-6-5-11(17)7-12(15)16(20)18-14-9-19(24(2,21)22)8-13(14)10-3-4-10/h5-7,10,13-14H,3-4,8-9H2,1-2H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: CRJYBTGITGEDHY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-fluoro-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.56707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46855772
• LogD (pH = 7.4): 0.46855754
• Log P: 0.4685578
• 摩尔折射率: 86.9344 cm^3
• 极化性: 34.068375 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.62
• LOG S: -3.18
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4