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

• ChemBase编号: 436367
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c24-20(6-4-16-2-1-9-21-12-16)23-14-17-3-5-19(23)15-22(13-17)18-7-10-25-11-8-18/h1-2,9,12,17-19H,3-8,10-11,13-15H2/t17-,19+/m0/s1
• InChIKey: AAGQSLDTBPSDJP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1S*,5R*)-6-[3-(3-pyridinyl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -2.567974
• LogD (pH = 7.4): -1.0633667
• Log P: 0.85669166
• 摩尔折射率: 97.7723 cm^3
• 极化性: 38.29169 Å^3
• 极化表面积: 45.67 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: 3.01
• LOG S: -2.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4