2-(3-hydroxypropyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 333892
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCO)CCC2)ncn[nH]1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2[nH]ncn2)CCC1=O
• InChI: InChI=1S/C15H23N5O3/c21-8-2-7-19-9-15(5-3-12(19)22)4-1-6-20(10-15)14(23)13-16-11-17-18-13/h11,21H,1-10H2,(H,16,17,18)
• InChIKey: CUXYFVGBKMDWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(2H-1,2,4-triazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(1H-1,2,4-triazol-5-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 6.1651063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4059664
• LogD (pH = 7.4): -2.4304566
• Log P: -1.323244
• 摩尔折射率: 85.4343 cm^3
• 极化性: 31.679554 Å^3
• 极化表面积: 102.42 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: 2
• Log P: -1.65
• LOG S: -1.45
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4