(1R,2R,6S,7S)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 532058
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: [C@@H]12[C@@H]([C@@H]3O[C@H]1CC3)CN(C2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H22N2O3/c1-19-15-5-6-17-12(16(15)20-2)9-18-7-10-11(8-18)14-4-3-13(10)21-14/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/t10-,11+,13+,14-
• InChIKey: DLWBIIJHTZYFBE-VWUVDNNOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6090401
• LogD (pH = 7.4): 0.06642407
• Log P: 0.49563402
• 摩尔折射率: 78.3633 cm^3
• 极化性: 31.07882 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.38
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4