9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 432104
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(n(nc1)CC)C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cnn(c2C)CC)CCC1=O
• InChI: InChI=1S/C20H34N4O2/c1-4-24-17(2)18(14-21-24)15-22-11-8-20(9-12-22)7-6-19(25)23(16-20)10-5-13-26-3/h14H,4-13,15-16H2,1-3H3
• InChIKey: YLGIGWBGHZRZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-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): -2.1147478
• LogD (pH = 7.4): -0.37163344
• Log P: 0.7963995
• 摩尔折射率: 116.4734 cm^3
• 极化性: 40.251415 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7