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

• ChemBase编号: 691593
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1ccccc1)C)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccccc1)C)C
• InChI: InChI=1S/C20H29N3O2/c1-4-23-19(25)21(3)18(24)20(23)11-14-22(15-12-20)13-10-16(2)17-8-6-5-7-9-17/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: JCKZUQGMAFETSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-(3-phenylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-(3-phenylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-(3-phenylbutyl)-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): -1.0417686
• LogD (pH = 7.4): 0.21037516
• Log P: 2.353615
• 摩尔折射率: 99.5962 cm^3
• 极化性: 38.518223 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: 2.27
• LOG S: -3.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4