3,3-dimethyl-1-(9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one

• ChemBase编号: 578903
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(cn(nc1)CC=C)CN1CCC2(CCN(C(=O)CC(C)(C)C)CC2)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)CCN(CC2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-5-10-26-18-19(16-23-26)17-24-11-6-22(7-12-24)8-13-25(14-9-22)20(27)15-21(2,3)4/h5,16,18H,1,6-15,17H2,2-4H3
• InChIKey: CNLCAGFXDHITSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-(9-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)butan-1-one
• 别名: 3-[(1-allyl-1H-pyrazol-4-yl)methyl]-9-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22866435
• LogD (pH = 7.4): 1.5061305
• Log P: 2.7133536
• 摩尔折射率: 122.8802 cm^3
• 极化性: 43.16283 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: 2.71
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6