(1R,5R)-6-(cyclobutylmethyl)-3-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 498311
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)c2nnccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccnn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H24N4O/c22-17(16-5-2-8-18-19-16)21-11-14-6-7-15(12-21)20(10-14)9-13-3-1-4-13/h2,5,8,13-15H,1,3-4,6-7,9-12H2/t14-,15-/m1/s1
• InChIKey: DTVAATJZKOGOAX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(pyridazin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1180086
• LogD (pH = 7.4): -0.5432015
• Log P: 1.1019979
• 摩尔折射率: 86.6787 cm^3
• 极化性: 32.825344 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.56
• LOG S: -1.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3