3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 731147
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)Cc1n(cnn1)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCNCC2)Cc1nncn1C)C
• InChI: InChI=1S/C16H26N6O2/c1-12(2)4-9-22-15(24)21(10-13-19-18-11-20(13)3)14(23)16(22)5-7-17-8-6-16/h11-12,17H,4-10H2,1-3H3
• InChIKey: LJHYHUXZQJXYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7970896
• LogD (pH = 7.4): -3.0992436
• Log P: -0.57765096
• 摩尔折射率: 91.4652 cm^3
• 极化性: 34.49873 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.55
• LOG S: -2.11
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5