2-ethyl-8-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 543042
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC2(CC1)CC(=O)N(C2)CC
• InChI: InChI=1S/C18H28N4O/c1-4-8-22-15(3)16(12-19-22)13-20-9-6-18(7-10-20)11-17(23)21(5-2)14-18/h4,12H,1,5-11,13-14H2,2-3H3
• InChIKey: JSYQERNXSRRLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7512784
• LogD (pH = 7.4): 0.0096848
• Log P: 1.0700964
• 摩尔折射率: 105.1262 cm^3
• 极化性: 35.71156 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5