6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 598821
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H24N4O2/c21-15-6-5-14(17-18-15)16(22)20-9-12-3-4-13(10-20)19(8-12)7-11-1-2-11/h11-13H,1-10H2,(H,18,21)/t12-,13-/m1/s1
• InChIKey: NSZOLMLCHHSNRA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.643486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8655074
• LogD (pH = 7.4): -1.3133805
• Log P: 0.3754871
• 摩尔折射率: 82.5914 cm^3
• 极化性: 31.981379 Å^3
• 极化表面积: 65.01 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: 1
• Log P: -0.95
• LOG S: -1.92
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3