3-ethyl-8-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 705280
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-19(25)21(11-14-22(15-12-21)16-17(2)3)24(20(23)26)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3
• InChIKey: KCMRVTGAAMNYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-isobutyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5203837
• LogD (pH = 7.4): 0.7598594
• Log P: 2.8663304
• 摩尔折射率: 104.1908 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4