2-methyl-6-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 634220
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-3-5-15(6-4-14)17-13-26(20-16-9-11-25(12-10-16)21(17)20)22(28)18-7-8-19(27)24(2)23-18/h3-8,16-17,20-21H,9-13H2,1-2H3/t17-,20-,21-/m1/s1
• InChIKey: VWSAWWSXLHBANM-DUXKGJEZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8132525
• LogD (pH = 7.4): 0.951904
• Log P: 1.9771819
• 摩尔折射率: 108.8341 cm^3
• 极化性: 41.230396 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2