1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 790278
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCc3ncccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)CCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c26-19(7-5-16-3-1-2-8-22-16)25-13-15-4-6-17(25)14-24(12-15)20(27)18-11-21-9-10-23-18/h1-3,8-11,15,17H,4-7,12-14H2/t15-,17+/m0/s1
• InChIKey: CDPZJXXKGDOYSK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-[3-(2-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24516416
• LogD (pH = 7.4): -0.1996194
• Log P: -0.1990042
• 摩尔折射率: 99.1289 cm^3
• 极化性: 38.258213 Å^3
• 极化表面积: 79.29 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: -0.29
• LOG S: -1.63
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4