6-methyl-1-{3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 548264
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H31N3O3/c1-16-3-2-4-20(25)23(16)10-7-21(26)24-14-17-5-6-19(24)15-22(13-17)18-8-11-27-12-9-18/h2-4,17-19H,5-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KBULQBJIRBZCHZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2112446
• LogD (pH = 7.4): -1.9339278
• Log P: 0.17640807
• 摩尔折射率: 107.5077 cm^3
• 极化性: 40.651592 Å^3
• 极化表面积: 53.09 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: 2.76
• LOG S: -4.28
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4