2-(2-hydroxyethyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 713379
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCn1c(ncc1)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCCn2ccnc2C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-16-20-8-11-21(16)9-2-4-17(25)22-10-3-6-19(14-22)7-5-18(26)23(15-19)12-13-24/h8,11,24H,2-7,9-10,12-15H2,1H3
• InChIKey: HTJDSKDXGDQIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.816978
• LogD (pH = 7.4): -1.0491347
• Log P: -0.80406785
• 摩尔折射率: 98.8052 cm^3
• 极化性: 38.143074 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: -0.39
• LOG S: -2.82
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6