N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 480818
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1(c(nnc1)CCNC(=O)C1NCC2(C1)CCNCC2)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C15H26N6O/c1-2-21-11-19-20-13(21)3-6-17-14(22)12-9-15(10-18-12)4-7-16-8-5-15/h11-12,16,18H,2-10H2,1H3,(H,17,22)
• InChIKey: KMWPGUOPMGZZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.397516
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.98211
• LogD (pH = 7.4): -6.692468
• Log P: -1.5411639
• 摩尔折射率: 86.3384 cm^3
• 极化性: 32.938927 Å^3
• 极化表面积: 83.87 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: 3
• Log P: -1.36
• LOG S: -1.58
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 5