N-{[(3S,4S)-3-hydroxy-1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 552981
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@H](CNC(=O)N2CCCC2)CC1)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C17H25N3O5/c1-24-15-5-4-14(25-15)16(22)20-9-6-12(13(21)11-20)10-18-17(23)19-7-2-3-8-19/h4-5,12-13,21H,2-3,6-11H2,1H3,(H,18,23)/t12-,13+/m0/s1
• InChIKey: LRVXOMKJHPOVNE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(5-methoxy-2-furoyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2117815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7600133
• LogD (pH = 7.4): -0.7600131
• Log P: -0.76001304
• 摩尔折射率: 89.9546 cm^3
• 极化性: 34.44816 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4