4-(pyrimidin-5-yl)-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)phenol

• ChemBase编号: 828397
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)Cc1cc(c2cncnc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1CN1CC2(CC1CC(C2)(C)C)C)c1cncnc1
• InChI: InChI=1S/C21H27N3O/c1-20(2)7-18-8-21(3,12-20)13-24(18)11-16-6-15(4-5-19(16)25)17-9-22-14-23-10-17/h4-6,9-10,14,18,25H,7-8,11-13H2,1-3H3
• InChIKey: NEBRXRJFRBCCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrimidin-5-yl)-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)phenol
• IUPAC传统名: 4-(pyrimidin-5-yl)-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)phenol
• 别名: 4-(5-pyrimidinyl)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.9499345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21355549
• LogD (pH = 7.4): 1.529959
• Log P: 2.1363683
• 摩尔折射率: 100.9571 cm^3
• 极化性: 40.463074 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.41
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3