(1R,5S,8R)-8-methoxy-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octane

• ChemBase编号: 519300
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H27NO3/c1-20-12-16-8-13(4-7-17(16)21-2)9-19-10-14-5-6-15(11-19)18(14)22-3/h4,7-8,14-15,18H,5-6,9-12H2,1-3H3/t14-,15+,18+
• InChIKey: UOKSBUGZWXSKLV-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-methoxy-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-8-methoxy-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-8-methoxy-3-[4-methoxy-3-(methoxymethyl)benzyl]-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): -0.7238077
• LogD (pH = 7.4): 1.0383972
• Log P: 2.0888553
• 摩尔折射率: 88.1371 cm^3
• 极化性: 34.545486 Å^3
• 极化表面积: 30.93 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: 0
• Log P: 2.02
• LOG S: -2.15
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6