N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 829208
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)C(n2cccc2)(C)C)C[C@H]([C@H](CNC(=O)c2occc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)C(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-19(2,22-8-3-4-9-22)18(25)21-10-7-14(15(23)13-21)12-20-17(24)16-6-5-11-26-16/h3-6,8-9,11,14-15,23H,7,10,12-13H2,1-2H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: CLIWIDKLVSVEEC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(pyrrol-1-yl)propanoyl]piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.904071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76842827
• LogD (pH = 7.4): 0.76842815
• Log P: 0.7684283
• 摩尔折射率: 96.5886 cm^3
• 极化性: 36.89696 Å^3
• 极化表面积: 87.71 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 5