2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 535554
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H20N6O2/c1-21-15(24)6-5-14(20-21)16(25)23-10-12-3-4-13(23)11-22(9-12)17-18-7-2-8-19-17/h2,5-8,12-13H,3-4,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: PXPICUCPGBMMIX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5882293
• LogD (pH = 7.4): 0.5903565
• Log P: 0.5903837
• 摩尔折射率: 93.7249 cm^3
• 极化性: 34.389927 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.65
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2