1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 603671
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(=O)CCn2nccc2C)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)CCn1nccc1C
• InChI: InChI=1S/C20H34N4O/c1-17-6-10-21-24(17)12-7-18(25)23-13-9-20(16-23)8-5-11-22(15-20)14-19(2,3)4/h6,10H,5,7-9,11-16H2,1-4H3
• InChIKey: KAIXRYVGVLFNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(2,2-dimethylpropyl)-2-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.95
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2823156
• LogD (pH = 7.4): -0.075844
• Log P: 2.1261592
• 摩尔折射率: 113.4346 cm^3
• 极化性: 39.64111 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5