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

• ChemBase编号: 653098
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1)Cn1ccccc1=O
• InChI: InChI=1S/C19H21N5O3/c25-17-3-1-2-8-22(17)13-18(26)24-11-14-4-5-15(24)12-23(10-14)19(27)16-9-20-6-7-21-16/h1-3,6-9,14-15H,4-5,10-13H2/t14-,15+/m0/s1
• InChIKey: JTLKJMOXPXZESO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridin-2-one
• 别名: 1-{2-oxo-2-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.245584
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1922895
• LogD (pH = 7.4): -1.1922892
• Log P: -1.1922892
• 摩尔折射率: 98.7696 cm^3
• 极化性: 36.969013 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: -1.26
• LOG S: -2.11
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3