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

• ChemBase编号: 712125
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H26N4O3/c1-24-19(27)7-6-18(23-24)22(28)26-13-17(15-4-3-5-16(12-15)29-2)21-20(26)14-8-10-25(21)11-9-14/h3-7,12,14,17,20-21H,8-11,13H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: XJFGBKBMNLVQSQ-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R,6R)-3-(3-methoxyphenyl)-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-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(2R*,3R*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1507086
• LogD (pH = 7.4): 0.6122199
• Log P: 1.3060893
• 摩尔折射率: 110.2561 cm^3
• 极化性: 41.993233 Å^3
• 极化表面积: 65.45 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: 0.59
• LOG S: -2.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3