6-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 473862
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-23-18(27)6-5-17(22-23)21(28)25-12-16(14-3-2-4-15(26)11-14)20-19(25)13-7-9-24(20)10-8-13/h2-6,11,13,16,19-20,26H,7-10,12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: PSQSLEJZRJDLDP-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.46233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3045018
• LogD (pH = 7.4): 0.45555267
• Log P: 0.98657775
• 摩尔折射率: 105.7738 cm^3
• 极化性: 40.084976 Å^3
• 极化表面积: 76.45 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: 1
• Log P: -0.06
• LOG S: -2.65
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2