1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-{[4-(propan-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 338150
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(C)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H37N3O4/c1-21(2)24-10-8-22(9-11-24)19-29-14-12-28(13-15-29)26(32)30(27(33)31(28)16-17-34-3)20-23-6-5-7-25(18-23)35-4/h5-11,18,21H,12-17,19-20H2,1-4H3
• InChIKey: GAQKVIARYLXPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-{[4-(propan-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-isopropylphenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-isopropylbenzyl)-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): 0.6761903
• LogD (pH = 7.4): 2.363176
• Log P: 3.7413936
• 摩尔折射率: 137.2531 cm^3
• 极化性: 53.157307 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.38
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6