(1S,5R)-6-(2-methoxyethyl)-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 775988
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(C(=O)c2nccnc2)CC1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C1CCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C20H29N5O3/c1-28-11-10-25-17-3-2-15(19(25)26)13-24(14-17)16-4-8-23(9-5-16)20(27)18-12-21-6-7-22-18/h6-7,12,15-17H,2-5,8-11,13-14H2,1H3/t15-,17+/m0/s1
• InChIKey: FVWFDQZZAAUFLN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3777246
• LogD (pH = 7.4): -2.9722269
• Log P: -1.0407559
• 摩尔折射率: 104.2833 cm^3
• 极化性: 40.284294 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5