N-{[(3S,4S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 848980
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)N3CCCC3)CC2)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N4O4/c1-3-14-16(12(2)26-20-14)17(24)22-9-6-13(15(23)11-22)10-19-18(25)21-7-4-5-8-21/h13,15,23H,3-11H2,1-2H3,(H,19,25)/t13-,15+/m0/s1
• InChIKey: RFPKMELKJAVTAN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-({(3S*,4S*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.266536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35587388
• LogD (pH = 7.4): -0.35586682
• Log P: -0.3558667
• 摩尔折射率: 97.6573 cm^3
• 极化性: 36.389023 Å^3
• 极化表面积: 98.91 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: -0.74
• LOG S: -2.54
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4