2-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 675190
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCCCC2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-20(2)10-17-11-21(3,14-20)15-24(17)19(27)13-25-18(26)9-16(12-22-25)23-7-5-4-6-8-23/h9,12,17H,4-8,10-11,13-15H2,1-3H3/t17-,21-/m1/s1
• InChIKey: GWAQDSMDEAVTHQ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.577631
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7822939
• LogD (pH = 7.4): 1.7822943
• Log P: 1.7822943
• 摩尔折射率: 106.969 cm^3
• 极化性: 40.538624 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3