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

• ChemBase编号: 544710
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1ncc(cc1)CC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C16H24N2O/c1-3-12-4-7-15(17-8-12)11-18-9-13-5-6-14(10-18)16(13)19-2/h4,7-8,13-14,16H,3,5-6,9-11H2,1-2H3/t13-,14+,16+
• InChIKey: DZFGUWKESBJMFN-FOLVSLTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3331599
• LogD (pH = 7.4): 1.4403995
• Log P: 2.1925395
• 摩尔折射率: 77.0699 cm^3
• 极化性: 30.374575 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -0.38
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4