N-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 832632
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)c2c(F)cccc2OC)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C17H23FN2O3/c1-4-6-12-9-20(10-14(12)19-11(2)21)17(22)16-13(18)7-5-8-15(16)23-3/h5,7-8,12,14H,4,6,9-10H2,1-3H3,(H,19,21)/t12-,14-/m0/s1
• InChIKey: IJCFDISDEMREPB-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-1-(2-fluoro-6-methoxybenzoyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.708032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5947944
• LogD (pH = 7.4): 1.5947944
• Log P: 1.5947945
• 摩尔折射率: 85.188 cm^3
• 极化性: 32.452675 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5