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

• ChemBase编号: 314724
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-2-23-19(25)21(12-15-22(16-13-21)18-9-6-10-18)24(20(23)26)14-11-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: GSKFJNDMIXILND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutyl-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclobutyl-3-ethyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclobutyl-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): -0.731461
• LogD (pH = 7.4): 0.7932505
• Log P: 2.5321605
• 摩尔折射率: 102.2588 cm^3
• 极化性: 39.707657 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4