3-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 509688
• 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)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-16-23-14-18(24)15-25-19(27)21(9-11-22-12-10-21)26(20(25)28)13-8-17-6-4-3-5-7-17/h3-7,14,16,22H,2,8-13,15H2,1H3
• InChIKey: PIJUYQSNKLBMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-ethylimidazol-4-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-ethyl-1H-imidazol-5-yl)methyl]-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): -2.7052357
• LogD (pH = 7.4): -1.5652262
• Log P: 0.98865956
• 摩尔折射率: 107.4935 cm^3
• 极化性: 41.24194 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: 1.3
• LOG S: -3.09
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6