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

• ChemBase编号: 490461
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C)C
• InChI: InChI=1S/C18H25N3O3/c1-19-12-9-18(10-13-19)16(22)20(2)17(23)21(18)11-8-14-4-6-15(24-3)7-5-14/h4-7H,8-13H2,1-3H3
• InChIKey: GNAQCVJPCGYMCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.8878878
• LogD (pH = 7.4): -0.17071202
• Log P: 1.107548
• 摩尔折射率: 92.1612 cm^3
• 极化性: 35.596436 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 0.89
• LOG S: -1.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0