7-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 838247
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C18H20ClN3O2/c19-15-3-1-13(2-4-15)17-14(9-20-21-17)10-22-11-18(6-5-16(22)23)7-8-24-12-18/h1-4,9H,5-8,10-12H2,(H,20,21)
• InChIKey: IFGQYQZYJHKUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 14.46872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.386096
• LogD (pH = 7.4): 2.3862076
• Log P: 2.386209
• 摩尔折射率: 93.2886 cm^3
• 极化性: 36.961586 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3