2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 844024
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2n(cnn2)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1CC
• InChI: InChI=1S/C16H27N5O2/c1-3-20-13-17-18-14(20)11-19-8-6-16(12-19)5-4-7-21(15(16)22)9-10-23-2/h13H,3-12H2,1-2H3
• InChIKey: JJSSEFCWHQQMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7688804
• LogD (pH = 7.4): -1.0690241
• Log P: -0.60569507
• 摩尔折射率: 90.4004 cm^3
• 极化性: 33.95972 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: 0.41
• LOG S: -1.89
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6