4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 463869
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(ncnn1CC)CN1CC2(N(CC1)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: CCn1ncnc1CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C19H28N6O2/c1-3-25-17(20-15-21-25)13-23-11-10-22(2)19(14-23)6-8-24(9-7-19)18(26)16-5-4-12-27-16/h4-5,12,15H,3,6-11,13-14H2,1-2H3
• InChIKey: WFHSJTCKMMROSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-(2-furoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.541959
• LogD (pH = 7.4): -0.76950264
• Log P: 0.024967246
• 摩尔折射率: 115.4772 cm^3
• 极化性: 39.192135 Å^3
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 4