N-{2-[(3S,4S)-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 542987
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)c1c(NC(=O)c2oc(cc2)COC)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccccc1C(=O)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C19H22N2O6/c1-26-11-12-6-7-17(27-12)18(24)20-14-5-3-2-4-13(14)19(25)21-9-8-15(22)16(23)10-21/h2-7,15-16,22-23H,8-11H2,1H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: ILDMLYSUBNBPLT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S,4S)-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{2-[(3S,4S)-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-(2-{[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]carbonyl}phenyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.017012
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49691114
• LogD (pH = 7.4): 0.4968128
• Log P: 0.49691245
• 摩尔折射率: 99.1202 cm^3
• 极化性: 36.835087 Å^3
• 极化表面积: 112.24 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: 6
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.49
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5