7-(2-hydroxyethyl)-2-[4-(1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 655211
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCCn2nccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCCn1cccn1
• InChI: InChI=1S/C17H26N4O3/c22-13-12-19-8-2-5-17(16(19)24)6-11-20(14-17)15(23)4-1-9-21-10-3-7-18-21/h3,7,10,22H,1-2,4-6,8-9,11-14H2
• InChIKey: IEPLHFOXAZSZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[4-(1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[4-(pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[4-(1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69315696
• LogD (pH = 7.4): -0.6930221
• Log P: -0.69302034
• 摩尔折射率: 101.0212 cm^3
• 极化性: 34.545017 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.36
• LOG S: -2.64
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6