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

• ChemBase编号: 695601
• 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)C(CC)C)CCc1ccccc1)CC
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC)C
• InChI: InChI=1S/C21H31N3O2/c1-4-17(3)22-15-12-21(13-16-22)19(25)23(5-2)20(26)24(21)14-11-18-9-7-6-8-10-18/h6-10,17H,4-5,11-16H2,1-3H3
• InChIKey: DLTINYAYBIJWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(2-phenylethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45190585
• LogD (pH = 7.4): 0.87683064
• Log P: 2.9179325
• 摩尔折射率: 104.138 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: 3.03
• LOG S: -3.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4