N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 570082
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-15(26)24-21-14-25(13-20(21)17-7-9-19(28-2)10-8-17)22(27)11-6-16-4-3-5-18(23)12-16/h3-5,7-10,12,20-21H,6,11,13-14H2,1-2H3,(H,24,26)/t20-,21+/m0/s1
• InChIKey: AGUBEIGHAZEPDG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.124163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.264195
• LogD (pH = 7.4): 2.2641952
• Log P: 2.2641952
• 摩尔折射率: 104.7334 cm^3
• 极化性: 40.367306 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6