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

• ChemBase编号: 590060
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H26N4O3/c1-20-17(23)5-4-16(19-20)18(24)22-11-13-2-3-15(22)12-21(10-13)14-6-8-25-9-7-14/h4-5,13-15H,2-3,6-12H2,1H3/t13-,15+/m0/s1
• InChIKey: LTVFZMOIKRSREG-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.455282
• LogD (pH = 7.4): -2.1025383
• Log P: -0.094826065
• 摩尔折射率: 95.0916 cm^3
• 极化性: 36.124092 Å^3
• 极化表面积: 65.45 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: 0.7
• LOG S: -2.32
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2