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

• ChemBase编号: 371638
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O4/c26-18-4-2-15(22-23-18)21(27)25-10-14(13-1-3-16-17(9-13)29-11-28-16)20-19(25)12-5-7-24(20)8-6-12/h1,3,9,12,14,19-20H,2,4-8,10-11H2,(H,23,26)/t14-,19+,20+/m0/s1
• InChIKey: JUFQQRVPFGVVDD-VHKYSDTDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.549509
• LogD (pH = 7.4): 0.18368886
• Log P: 0.73791593
• 摩尔折射率: 103.5931 cm^3
• 极化性: 40.38118 Å^3
• 极化表面积: 83.47 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.25
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2