6-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 676167
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C20H25N5O3/c26-17-5-4-16(23-24-17)19(28)25-11-7-20(8-12-25)13-15(20)18(27)22-10-6-14-3-1-2-9-21-14/h1-3,9,15H,4-8,10-13H2,(H,22,27)(H,24,26)
• InChIKey: OZCFAEQTBNPEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.42

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.642206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42782405
• LogD (pH = 7.4): -0.384433
• Log P: -0.3838262
• 摩尔折射率: 101.7331 cm^3
• 极化性: 39.26934 Å^3
• 极化表面积: 103.76 Å^2