(1R,5S)-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 360760
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)CCc1cccnc1
• InChI: InChI=1S/C15H19N3O2/c19-14(6-3-11-2-1-7-16-8-11)18-9-12-4-5-13(10-18)17-15(12)20/h1-2,7-8,12-13H,3-6,9-10H2,(H,17,20)/t12-,13+/m1/s1
• InChIKey: LNXUQTNIRLPMOO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[3-(pyridin-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-(3-pyridin-3-ylpropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.966911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.079618305
• LogD (pH = 7.4): 0.010971241
• Log P: 0.012293545
• 摩尔折射率: 74.0733 cm^3
• 极化性: 28.816898 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.88
• LOG S: -0.45
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3