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

• ChemBase编号: 696715
• 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(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-15-13-23-18(24)16-25-19(27)21(9-11-22-12-10-21)26(20(25)28)14-8-17-6-4-3-5-7-17/h3-7,13,15,22H,2,8-12,14,16H2,1H3
• InChIKey: WPWNNQKANWFSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(1-ethylimidazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-ethyl-1H-imidazol-2-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): -2.6049242
• LogD (pH = 7.4): -1.395963
• Log P: 1.1418248
• 摩尔折射率: 106.943 cm^3
• 极化性: 41.242805 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: 1.86
• LOG S: -3.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6