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

• ChemBase编号: 647497
• 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)CCN(Cc1cn(nc1)C)CC2)C)CCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-23-15-18(14-22-23)16-25-12-9-21(10-13-25)19(27)26(20(28)24(21)2)11-8-17-6-4-3-5-7-17/h3-7,14-15H,8-13,16H2,1-2H3
• InChIKey: IKAYWSAZMWLJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(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: 0
• LogD (pH = 5.5): -1.1431929
• LogD (pH = 7.4): 0.6288739
• Log P: 1.4175525
• 摩尔折射率: 119.214 cm^3
• 极化性: 41.23561 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.52
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5