6-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 354509
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N3O2/c1-11-19-16(10-17(22)20-11)13-4-6-21(7-5-13)18(23)15-9-12-2-3-14(15)8-12/h2-3,10,12-15H,4-9H2,1H3,(H,19,20,22)/t12-,14+,15-/m1/s1
• InChIKey: FIVSYHMSCBQCSF-VHDGCEQUSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2422876
• LogD (pH = 7.4): 2.242291
• Log P: 2.2423017
• 摩尔折射率: 89.2429 cm^3
• 极化性: 33.63681 Å^3
• 极化表面积: 66.32 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: 0.81
• LOG S: -2.18
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2