6-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 834722
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C14H22N4O2/c19-13-5-1-10(16-17-13)2-6-14(20)18-11-3-4-12(18)9-15-8-7-11/h11-12,15H,1-9H2,(H,17,19)/t11-,12+/m1/s1
• InChIKey: YDTJYCRNYMYZRM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.835083
• LogD (pH = 7.4): -2.2377093
• Log P: -0.90766436
• 摩尔折射率: 74.3785 cm^3
• 极化性: 29.0312 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.18
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3