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

• ChemBase编号: 389958
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)CCn1cnnc1
• Canonical SMILES: O=C1N(CCn2cnnc2)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C19H24N6O2/c26-17-19(7-9-20-10-8-19)25(11-6-16-4-2-1-3-5-16)18(27)24(17)13-12-23-14-21-22-15-23/h1-5,14-15,20H,6-13H2
• InChIKey: STKYQTPLSNUHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-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): -3.3909402
• LogD (pH = 7.4): -2.692948
• Log P: -0.17135341
• 摩尔折射率: 102.56 cm^3
• 极化性: 38.621826 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.4
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6