5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 331468
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H22N4O2/c24-18-7-5-15(9-21-18)19(25)23-11-14-4-6-17(23)13-22(10-14)12-16-3-1-2-8-20-16/h1-3,5,7-9,14,17H,4,6,10-13H2,(H,21,24)/t14-,17+/m0/s1
• InChIKey: IHULVQWVGUPYSX-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7690928
• LogD (pH = 7.4): -0.18942378
• Log P: 0.0978036
• 摩尔折射率: 95.4651 cm^3
• 极化性: 36.486195 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3