3-ethyl-8-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 686551
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(Cn3nccc3)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-2-23-16-20(26-19(23)25)8-12-22(13-9-20)14-17-4-6-18(7-5-17)15-24-11-3-10-21-24/h3-7,10-11H,2,8-9,12-16H2,1H3
• InChIKey: ALTYBFCANJQWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[4-(1H-pyrazol-1-ylmethyl)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84260803
• LogD (pH = 7.4): 0.9052456
• Log P: 2.049019
• 摩尔折射率: 112.1318 cm^3
• 极化性: 38.871437 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.56
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5