8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 491129
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1)C)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CCc2n[nH]c(c2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-15-16(2)21-22-17(15)5-6-18(25)23-10-4-8-20(13-23)9-7-19(26)24(14-20)11-12-27-3/h4-14H2,1-3H3,(H,21,22)
• InChIKey: NGJSQCQIXZACFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58029085
• LogD (pH = 7.4): 0.58052725
• Log P: 0.5805302
• 摩尔折射率: 105.0883 cm^3
• 极化性: 39.965336 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6