(1R,5S,8S)-3-[(6-ethoxypyridin-3-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 352112
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C16H24N2O2/c1-3-20-15-7-4-12(8-17-15)9-18-10-13-5-6-14(11-18)16(13)19-2/h4,7-8,13-14,16H,3,5-6,9-11H2,1-2H3/t13-,14+,16+
• InChIKey: BUGSPYWHIZEEON-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(6-ethoxypyridin-3-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(6-ethoxypyridin-3-yl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-[(6-ethoxypyridin-3-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): -0.90136355
• LogD (pH = 7.4): 0.8551956
• Log P: 1.9466717
• 摩尔折射率: 79.4752 cm^3
• 极化性: 31.12275 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.92
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5