1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 616619
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-17(2)22-13-10-21(11-14-22)19(25)23(20(26)24(21)15-16-27-3)12-9-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: KAZWMCWAXPDSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isopropyl-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2714823
• LogD (pH = 7.4): 0.25388902
• Log P: 1.9916267
• 摩尔折射率: 105.9089 cm^3
• 极化性: 41.13101 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5