(3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-3-ol

• ChemBase编号: 355063
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N)C)CC
• InChI: InChI=1S/C16H27N3O3/c1-4-18(5-2)9-12-8-13(11(3)22-12)16(21)19-7-6-14(17)15(20)10-19/h8,14-15,20H,4-7,9-10,17H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ADFWLOHKCIEFKX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.8733344
• LogD (pH = 7.4): -3.0913644
• Log P: -0.293058
• 摩尔折射率: 86.9892 cm^3
• 极化性: 33.166878 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.81
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5