2-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 557285
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1c(=O)n(ncc1N(C)C)CCN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C14H22N4O/c1-16(2)13-8-14(19)18(15-9-13)6-5-17-10-11-3-4-12(17)7-11/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1
• InChIKey: RQKDIEJOMDVIIV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-5-(dimethylamino)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5385482
• LogD (pH = 7.4): -0.8095957
• Log P: 0.4225441
• 摩尔折射率: 77.1231 cm^3
• 极化性: 28.688438 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4