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

• ChemBase编号: 624265
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: N1(C[C@@H]([C@H](C1)O)NCC(=O)NCCc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C(CN[C@H]1CN(C[C@@H]1O)C(C)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O2/c1-12(2)21-10-15(16(22)11-21)20-9-17(23)19-8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16,20,22H,7-11H2,1-2H3,(H,19,23)/t15-,16-/m0/s1
• InChIKey: NJNPOKBILALQKO-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8143251
• LogD (pH = 7.4): -0.051721893
• Log P: 0.9076092
• 摩尔折射率: 87.9311 cm^3
• 极化性: 34.40221 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.1
• LOG S: -3.35
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7