8-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 668242
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C16H25N5O2/c1-4-19-11-16(9-14(19)22)5-7-20(8-6-16)15(23)10-21-13(3)17-12(2)18-21/h4-11H2,1-3H3
• InChIKey: URJLSWPWBRZNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2-ethyl-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): -0.5066873
• LogD (pH = 7.4): -0.50589126
• Log P: -0.50588113
• 摩尔折射率: 98.2105 cm^3
• 极化性: 32.88638 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: -0.2
• LOG S: -2.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3