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

• ChemBase编号: 640740
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O2/c1-24-18-7-5-15(6-8-18)20-21-9-14(10-22-20)11-23-12-16-3-4-17(13-23)19(16)25-2/h5-10,16-17,19H,3-4,11-13H2,1-2H3/t16-,17+,19+
• InChIKey: SFHSZJRHFZVLCE-DZFIZOCASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33023995
• LogD (pH = 7.4): 1.4537402
• Log P: 2.5407999
• 摩尔折射率: 108.6454 cm^3
• 极化性: 38.666645 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.91
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5