6-(4-methoxyphenyl)-9-(1H-pyrazol-3-ylmethyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 839707
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN(CC21CCCC2)Cc1n[nH]cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)Cc1n[nH]cc1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-6-4-16(5-7-17)23-18(24)13-22(12-15-8-11-20-21-15)14-19(23)9-2-3-10-19/h4-8,11H,2-3,9-10,12-14H2,1H3,(H,20,21)
• InChIKey: ZDBDFCKYWYRTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-9-(1H-pyrazol-3-ylmethyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 6-(4-methoxyphenyl)-9-(1H-pyrazol-3-ylmethyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 6-(4-methoxyphenyl)-9-(1H-pyrazol-3-ylmethyl)-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 14.190573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.701063
• LogD (pH = 7.4): 2.01988
• Log P: 2.0259242
• 摩尔折射率: 96.0407 cm^3
• 极化性: 37.08446 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3