3,3-dimethyl-1-(7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one

• ChemBase编号: 612755
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CC(C)(C)C)CC2(CN(Cc3cn(nc3)CC=C)CCC2)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H34N4O/c1-5-9-25-15-18(13-22-25)14-23-10-6-7-21(16-23)8-11-24(17-21)19(26)12-20(2,3)4/h5,13,15H,1,6-12,14,16-17H2,2-4H3
• InChIKey: TTYWKVXDLHJNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-(7-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one
• 别名: 7-[(1-allyl-1H-pyrazol-4-yl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0016829886
• LogD (pH = 7.4): 1.7713764
• Log P: 2.5805998
• 摩尔折射率: 117.9712 cm^3
• 极化性: 41.319294 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6