7-(2-hydroxyethyl)-2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 603926
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-12-11-22-9-4-7-19(18(22)27)8-10-23(14-19)17(26)16-13-24(21-20-16)15-5-2-1-3-6-15/h1-3,5-6,13,25H,4,7-12,14H2
• InChIKey: SIWSBJKYTKXFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1-phenyl-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62383795
• LogD (pH = 7.4): 0.62383825
• Log P: 0.62383825
• 摩尔折射率: 100.1817 cm^3
• 极化性: 38.18874 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.74
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4