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

• ChemBase编号: 526875
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)CCCOc1ccccc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-22-18(25)20-17(24)19(22)10-12-21(13-11-19)16(23)9-6-14-26-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,24,25)
• InChIKey: JWXACZYCBQVPNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65468377
• LogD (pH = 7.4): 0.6543096
• Log P: 0.65468866
• 摩尔折射率: 95.87 cm^3
• 极化性: 37.154545 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6