N-[2-(4-fluorophenyl)ethyl]-2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]acetamide

• ChemBase编号: 730701
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)CC(=O)NCCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H25FN2O3/c1-12(2)23-16-10-20(9-15(16)21)11-17(22)19-8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16,21H,7-11H2,1-2H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: QDLJJIPMHLFNQD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.758083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26120788
• LogD (pH = 7.4): 1.0862335
• Log P: 1.2250371
• 摩尔折射率: 86.2502 cm^3
• 极化性: 33.590675 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.48
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7