2-methyl-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 865699
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCn1ncnc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CCn1cncn1
• InChI: InChI=1S/C14H21N5O2/c1-17-9-14(8-13(17)21)3-6-18(7-4-14)12(20)2-5-19-11-15-10-16-19/h10-11H,2-9H2,1H3
• InChIKey: NHDGLCAOFPUTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4902767
• LogD (pH = 7.4): -1.4900366
• Log P: -1.4900335
• 摩尔折射率: 89.0962 cm^3
• 极化性: 29.377111 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.07
• LOG S: -1.72
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3