2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 671591
• 分子式: C15H22ClN5O3
• 平均质量: 355.81988
• 单一同位素质量: 355.14111727
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CCc2nc(n[nH]2)Cl)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C15H22ClN5O3/c16-14-17-11(18-19-14)2-3-12(23)21-7-5-15(10-21)4-1-6-20(8-9-22)13(15)24/h22H,1-10H2,(H,17,18,19)
• InChIKey: KNJBZQXFLSMUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65096015
• LogD (pH = 7.4): -0.69294614
• Log P: -0.65039545
• 摩尔折射率: 90.2729 cm^3
• 极化性: 33.94556 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.92
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5