(3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 764064
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H27NO4/c1-12-11-19(17(20)16-10-13(2)23-14(16)3)7-6-18(12,21)15-4-8-22-9-5-15/h10,12,15,21H,4-9,11H2,1-3H3/t12-,18+/m1/s1
• InChIKey: PWCXHNDFKXEZCW-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2,5-dimethylfuran-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(2,5-dimethyl-3-furoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95354503
• LogD (pH = 7.4): 0.95354503
• Log P: 0.9535451
• 摩尔折射率: 89.0664 cm^3
• 极化性: 33.70576 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.95
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2