3-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 573439
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-20(4-2-16-5-9-22-10-6-16)25-14-17-1-3-19(25)15-24(13-17)21(27)18-7-11-23-12-8-18/h5-12,17,19H,1-4,13-15H2/t17-,19+/m0/s1
• InChIKey: OYXQRBCADSDMFE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(4-pyridinyl)propanoyl]-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): 0.63948613
• LogD (pH = 7.4): 0.75712496
• Log P: 0.75890195
• 摩尔折射率: 102.0816 cm^3
• 极化性: 39.128212 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4