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

• ChemBase编号: 488382
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O4/c1-23-13-4-3-12(11-14(13)24-2)5-10-20-15(21)17(19-16(20)22)6-8-18-9-7-17/h3-4,11,18H,5-10H2,1-2H3,(H,19,22)
• InChIKey: BVGBAKLBHJPFNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.246985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8761663
• LogD (pH = 7.4): -2.1786551
• Log P: 0.056825943
• 摩尔折射率: 88.433 cm^3
• 极化性: 34.46031 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5