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

• ChemBase编号: 514641
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccccc1)C
• InChI: InChI=1S/C24H33N5O2/c1-18(2)29-22(30)24(28(23(29)31)13-10-20-8-6-5-7-9-20)11-14-27(15-12-24)17-21-16-26(4)25-19(21)3/h5-9,16,18H,10-15,17H2,1-4H3
• InChIKey: SUOQNTDFKAHARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-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): -0.3826619
• LogD (pH = 7.4): 1.3899491
• Log P: 2.3223057
• 摩尔折射率: 132.9729 cm^3
• 极化性: 46.676247 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: 2.1
• LOG S: -4.84
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5