2-(3-methoxypropyl)-9-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335111
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cc(nn2C)C(C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O3/c1-16(2)17-14-18(23(3)22-17)20(27)24-11-8-21(9-12-24)7-6-19(26)25(15-21)10-5-13-28-4/h14,16H,5-13,15H2,1-4H3
• InChIKey: YQOFNRCOSJEREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.891445
• LogD (pH = 7.4): 0.89151835
• Log P: 0.8915193
• 摩尔折射率: 120.5746 cm^3
• 极化性: 41.592777 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6