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

• ChemBase编号: 363710
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C(=O)c2nnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C15H22N4O/c1-2-8-18-9-12-5-6-13(18)11-19(10-12)15(20)14-4-3-7-16-17-14/h3-4,7,12-13H,2,5-6,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: LXJHFECDRPWJKR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.53197664
• Log P: 0.75618225
• 摩尔折射率: 79.4083 cm^3
• 极化性: 29.871622 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2464495

Provided by Chembridge

• Log P: 0.16
• LOG S: -2.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0