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

• ChemBase编号: 677298
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)CCn1c(ncc1)C
• Canonical SMILES: O=C1N(CCn2ccnc2C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C21H27N5O2/c1-17-23-12-14-24(17)15-16-25-19(27)21(8-10-22-11-9-21)26(20(25)28)13-7-18-5-3-2-4-6-18/h2-6,12,14,22H,7-11,13,15-16H2,1H3
• InChIKey: GYLYUSHWERAOGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3188262
• LogD (pH = 7.4): -1.8507291
• Log P: 0.91216296
• 摩尔折射率: 106.7845 cm^3
• 极化性: 41.247738 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6