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

• ChemBase编号: 475293
• 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(Cc1c(nn(c1)C)C)CC2)C)Cc1ccccc1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-16-18(14-23(2)22-16)15-25-11-9-21(10-12-25)19(27)26(20(28)24(21)3)13-17-7-5-4-6-8-17/h4-8,14H,9-13,15H2,1-3H3
• InChIKey: SVVGZUOJACQRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-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): -1.4773147
• LogD (pH = 7.4): 0.2932289
• Log P: 1.2602614
• 摩尔折射率: 119.0505 cm^3
• 极化性: 41.15409 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -3.28
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4