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

• ChemBase编号: 593433
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CCn2nccc2)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C19H32N4O/c1-18(2,3)14-21-10-4-7-19(15-21)8-13-22(16-19)17(24)6-12-23-11-5-9-20-23/h5,9,11H,4,6-8,10,12-16H2,1-3H3
• InChIKey: PBVPWRXAMWVILO-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-(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-(pyrazol-1-yl)propan-1-one
• 别名: 7-(2,2-dimethylpropyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-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): -1.4816273
• LogD (pH = 7.4): -0.2754022
• Log P: 1.9265977
• 摩尔折射率: 108.2849 cm^3
• 极化性: 37.878036 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5