3-hexyl-8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 763826
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1=NNC(=O)CC1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H28N4O4/c1-2-3-4-5-10-22-13-18(26-17(22)25)8-11-21(12-9-18)16(24)14-6-7-15(23)20-19-14/h2-13H2,1H3,(H,20,23)
• InChIKey: SIEFCFRAAKTOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.642297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0159755
• LogD (pH = 7.4): 1.0159538
• Log P: 1.0159758
• 摩尔折射率: 95.12 cm^3
• 极化性: 36.82756 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6