(3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 511003
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(N2C[C@H]([C@@](CC2)(O)CC)O)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-17(23)9-10-21(11-14(17)22)15-12-7-5-6-8-13(12)18-16(19-15)20(2)3/h14,22-23H,4-11H2,1-3H3/t14-,17-/m1/s1
• InChIKey: JESFZGMFOQKLGF-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7882156
• LogD (pH = 7.4): 2.088492
• Log P: 2.2961009
• 摩尔折射率: 92.881 cm^3
• 极化性: 34.39432 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.08
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3