6-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 441974
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H29N3O/c1-13-21-18(11-19(24)22-13)14-6-8-23(9-7-14)12-15-4-5-16-10-17(15)20(16,2)3/h4,11,14,16-17H,5-10,12H2,1-3H3,(H,21,22,24)/t16-,17-/m0/s1
• InChIKey: FBMMHAIOHASLIG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

Provided by Chembridge

• Log P: 2.71
• LOG S: -2.89
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 98.1946 cm^3
• 极化性: 37.55668 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.70027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36253825
• LogD (pH = 7.4): 2.013087
• Log P: 3.636328