3-methyl-7-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 452427
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1ccc(c3n[nH]cc3)cc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H20N4O3/c1-21-11-18(25-17(21)24)8-2-10-22(12-18)16(23)14-5-3-13(4-6-14)15-7-9-19-20-15/h3-7,9H,2,8,10-12H2,1H3,(H,19,20)
• InChIKey: WHSHTCUODNRNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.759195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6909876
• LogD (pH = 7.4): 1.6911343
• Log P: 1.6911362
• 摩尔折射率: 92.4271 cm^3
• 极化性: 36.097374 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2