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

• ChemBase编号: 728857
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(ccn1)C)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2nccn2C)CCC1=O
• InChI: InChI=1S/C16H26N4O2/c1-18-8-6-17-14(18)11-19-7-2-4-16(12-19)5-3-15(22)20(13-16)9-10-21/h6,8,21H,2-5,7,9-13H2,1H3
• InChIKey: LZUHTKBFBAPGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -2.232663
• LogD (pH = 7.4): -0.8017733
• Log P: -0.55663615
• 摩尔折射率: 85.0796 cm^3
• 极化性: 32.910313 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.18
• LOG S: -2.59
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4