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

• ChemBase编号: 460493
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O4/c1-17(2)15-23-10-8-22(9-11-23)20(26)24(21(27)25(22)12-13-28-3)16-18-6-5-7-19(14-18)29-4/h5-7,14,17H,8-13,15-16H2,1-4H3
• InChIKey: SWMUQUOGSGOXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -1.3704994
• LogD (pH = 7.4): -0.09025554
• Log P: 2.0162144
• 摩尔折射率: 112.1939 cm^3
• 极化性: 43.654713 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.49
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5