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

• ChemBase编号: 573886
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N5O2/c1-3-30-24(32)29(18-21-9-6-8-20-7-4-5-10-22(20)21)23(31)25(30)11-13-28(14-12-25)17-19-15-26-27(2)16-19/h4-10,15-16H,3,11-14,17-18H2,1-2H3
• InChIKey: OVZFUFRTFMEGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-naphthylmethyl)-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): -0.047975235
• LogD (pH = 7.4): 1.7216094
• Log P: 2.4751759
• 摩尔折射率: 135.6578 cm^3
• 极化性: 48.735146 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: 2.41
• LOG S: -3.85
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4