3-ethyl-8-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 533661
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(n3nccc3)ccc(c1)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C20H26N4O3/c1-3-23-15-20(27-19(23)25)7-11-22(12-8-20)14-16-13-17(26-2)5-6-18(16)24-10-4-9-21-24/h4-6,9-10,13H,3,7-8,11-12,14-15H2,1-2H3
• InChIKey: FVKMFMZWDWBFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.34
• LOG S: -2.89
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.9323845
• LogD (pH = 7.4): 0.83637816
• Log P: 1.8248332
• 摩尔折射率: 103.4407 cm^3
• 极化性: 40.303616 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0