8-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 401921
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H24N4O4/c1-11-15(13(3)22)12(2)21(19-11)9-14(23)20-7-4-5-17(6-8-20)10-18-16(24)25-17/h4-10H2,1-3H3,(H,18,24)
• InChIKey: PCNFUTCJUMFGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.545468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67352283
• LogD (pH = 7.4): -0.67300963
• Log P: -0.67300034
• 摩尔折射率: 101.82 cm^3
• 极化性: 34.57079 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3