8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 690115
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-4-27-21(29)23(28(22(27)30)13-10-19-8-6-5-7-9-19)11-14-26(15-12-23)17-20-16-24-25(3)18(20)2/h5-9,16H,4,10-15,17H2,1-3H3
• InChIKey: NTZRMGIBUIHEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-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: 0
• LogD (pH = 5.5): -0.75614315
• LogD (pH = 7.4): 1.0148573
• Log P: 1.9739217
• 摩尔折射率: 129.1123 cm^3
• 极化性: 44.83717 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.08
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5