4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 780440
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(C(=O)N2CCC(Oc3ncccn3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H23N3O4/c22-15-12-14(18(25-15)6-1-2-7-18)16(23)21-10-4-13(5-11-21)24-17-19-8-3-9-20-17/h3,8-9,13-14H,1-2,4-7,10-12H2
• InChIKey: OEKHEQRZISSNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.266254
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85455966
• LogD (pH = 7.4): 0.8545701
• Log P: 0.85457027
• 摩尔折射率: 88.9069 cm^3
• 极化性: 34.860844 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 3