5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 759828
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H25N3O3/c22-17-4-2-14(9-19-17)18(23)21-11-13-1-3-16(21)12-20(10-13)15-5-7-24-8-6-15/h2,4,9,13,15-16H,1,3,5-8,10-12H2,(H,19,22)/t13-,16+/m0/s1
• InChIKey: ZHMZNMXDUXUMRE-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.623039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9161472
• LogD (pH = 7.4): -2.636591
• Log P: -0.7399429
• 摩尔折射率: 92.0071 cm^3
• 极化性: 35.138176 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.53
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2