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

• ChemBase编号: 837693
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C12(N(CCN(C1)Cc1cn(nc1)CC=C)C)CCN(C(=O)C(C)(C)C)CC2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCN(C2(C1)CCN(CC2)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-6-9-26-16-18(14-22-26)15-24-13-12-23(5)21(17-24)7-10-25(11-8-21)19(27)20(2,3)4/h6,14,16H,1,7-13,15,17H2,2-5H3
• InChIKey: CXNRKTXRSICHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9795028
• LogD (pH = 7.4): 0.7725536
• Log P: 1.8978777
• 摩尔折射率: 122.0312 cm^3
• 极化性: 42.845108 Å^3
• 极化表面积: 44.61 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: 1.28
• LOG S: -3.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5