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

• ChemBase编号: 695733
• 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)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)CN1C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-14-9-18(23-24)16-25-19(27)21(10-12-22-13-11-21)26(20(25)28)15-8-17-6-4-3-5-7-17/h3-7,9,14,22H,2,8,10-13,15-16H2,1H3
• InChIKey: CLKNXSIKENMAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(1-ethylpyrazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-ethyl-1H-pyrazol-3-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): -1.7465692
• LogD (pH = 7.4): -1.0488073
• Log P: 1.4727844
• 摩尔折射率: 118.1457 cm^3
• 极化性: 41.23625 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: 1.68
• LOG S: -3.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6