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

• ChemBase编号: 860966
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)CCc2cnn(c2)C)CCC1=O
• InChI: InChI=1S/C20H33N5O/c1-22-9-5-18(15-22)25-16-20(6-3-19(25)26)7-11-24(12-8-20)10-4-17-13-21-23(2)14-17/h13-14,18H,3-12,15-16H2,1-2H3
• InChIKey: FKAWLRZHKOBJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1-methylpyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(1-methylpyrrolidin-3-yl)-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): -5.3171206
• LogD (pH = 7.4): -1.9178606
• Log P: 0.48255357
• 摩尔折射率: 116.0069 cm^3
• 极化性: 40.359005 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.36
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4