1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 583421
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)Cc2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-22-9-8-19-11-15-2-3-16(19)13-20(12-15)17(21)10-14-4-6-18-7-5-14/h4-7,15-16H,2-3,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: BFWTVBOKRNPBEA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-yl)ethanone
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-(4-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5213897
• LogD (pH = 7.4): -0.6550872
• Log P: 0.40396142
• 摩尔折射率: 85.7393 cm^3
• 极化性: 33.494987 Å^3
• 极化表面积: 45.67 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: 0.39
• LOG S: -0.45
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5