(1R,5S,8R)-3-[(2-ethylpyrimidin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 673258
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1nc(ncc1)CC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C15H23N3O/c1-3-14-16-7-6-13(17-14)10-18-8-11-4-5-12(9-18)15(11)19-2/h6-7,11-12,15H,3-5,8-10H2,1-2H3/t11-,12+,15+
• InChIKey: YRCWMIZACVSKQM-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-[(2-ethylpyrimidin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-3-[(2-ethylpyrimidin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(2-ethylpyrimidin-4-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72003645
• LogD (pH = 7.4): 1.0464863
• Log P: 1.7016249
• 摩尔折射率: 75.5002 cm^3
• 极化性: 29.475712 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.63
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4