2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 784139
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cc2c([nH]nc2C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O3/c1-13-15(14(2)20-19-13)11-16(23)22-8-6-18(12-22)5-4-7-21(17(18)24)9-10-25-3/h4-12H2,1-3H3,(H,19,20)
• InChIKey: XOOHZBLECFURJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21162611
• LogD (pH = 7.4): -0.20858626
• Log P: -0.20854735
• 摩尔折射率: 96.0662 cm^3
• 极化性: 36.292282 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.54
• LOG S: -2.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5