6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 672998
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1=NNC(=O)CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C21H26N4O3/c1-28-15-4-2-13(3-5-15)16-12-25(21(27)17-6-7-18(26)23-22-17)19-14-8-10-24(11-9-14)20(16)19/h2-5,14,16,19-20H,6-12H2,1H3,(H,23,26)/t16-,19+,20+/m0/s1
• InChIKey: OFGSSYCXFFCARR-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.11
• LOG S: -3.2
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.6555074
• LogD (pH = 7.4): 0.11837952
• Log P: 0.9570112
• 摩尔折射率: 104.2894 cm^3
• 极化性: 40.4 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.642351
• 质子受体: 5
• 质子供体: 1