N-benzyl-5-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 374502
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-25-19-17-7-8-18(19)14-24(13-17)12-16-10-22-20(23-11-16)21-9-15-5-3-2-4-6-15/h2-6,10-11,17-19H,7-9,12-14H2,1H3,(H,21,22,23)/t17-,18+,19+
• InChIKey: CGEYYFYZTCBWRF-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48021612
• LogD (pH = 7.4): 1.2833589
• Log P: 2.3232768
• 摩尔折射率: 101.5235 cm^3
• 极化性: 38.447063 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.49
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6