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

• ChemBase编号: 589340
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)C
• InChI: InChI=1S/C22H31N3O4/c1-23-20(26)22(10-13-24(14-11-22)18-8-15-29-16-9-18)25(21(23)27)12-7-17-3-5-19(28-2)6-4-17/h3-6,18H,7-16H2,1-2H3
• InChIKey: HNLRBTMUBTUNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3089125
• LogD (pH = 7.4): -1.0016892
• Log P: 1.068734
• 摩尔折射率: 110.6367 cm^3
• 极化性: 42.93378 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.43
• LOG S: -2.02
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4