1-{2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-phenoxyethan-1-one

• ChemBase编号: 540863
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(ncnn1CC)CN1CC2(CN(C(=O)COc3ccccc3)CCC2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(C1)CCCN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-2-26-19(22-17-23-26)13-24-12-10-21(15-24)9-6-11-25(16-21)20(27)14-28-18-7-4-3-5-8-18/h3-5,7-8,17H,2,6,9-16H2,1H3
• InChIKey: UJMJJFAZEIISDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-phenoxyethanone
• 别名: 2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(phenoxyacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.581139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08350044
• LogD (pH = 7.4): 1.2457784
• Log P: 1.3775376
• 摩尔折射率: 119.7687 cm^3
• 极化性: 41.6653 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.57
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6