(3S,4S)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 821631
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)OC)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C17H24FN3O3/c1-24-16-9-12(5-6-13(16)18)19-17(23)21-10-14(15(22)11-21)20-7-3-2-4-8-20/h5-6,9,14-15,22H,2-4,7-8,10-11H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: AEUVULPNSMPRSU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2922875
• LogD (pH = 7.4): 0.47873622
• Log P: 1.4367113
• 摩尔折射率: 89.8955 cm^3
• 极化性: 34.00171 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.82
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3