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

• ChemBase编号: 477775
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H21N3O3/c1-22-13-4-2-12(3-5-13)6-11-19-14(20)16(18-15(19)21)7-9-17-10-8-16/h2-5,17H,6-11H2,1H3,(H,18,21)
• InChIKey: KYYAQHJTWOATOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.376163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7185023
• LogD (pH = 7.4): -2.0210621
• Log P: 0.26850754
• 摩尔折射率: 81.9698 cm^3
• 极化性: 31.921854 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4