1-{2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 559757
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cn3c(=O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cn1ccccc1=O
• InChI: InChI=1S/C20H22N4O3/c25-18-3-1-2-10-22(18)14-19(26)24-12-15-4-5-17(24)13-23(11-15)20(27)16-6-8-21-9-7-16/h1-3,6-10,15,17H,4-5,11-14H2/t15-,17+/m0/s1
• InChIKey: XFWITARTDQPZHN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• Log P: -0.96
• LOG S: -2.36
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 101.2985 cm^3
• 极化性: 37.824924 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.245584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36331695
• LogD (pH = 7.4): -0.36050314
• Log P: -0.36046714