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

• ChemBase编号: 534536
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)C(C)C
• InChI: InChI=1S/C21H31N3O4/c1-16(2)24-19(25)21(23(20(24)26)12-13-27-3)8-10-22(11-9-21)15-17-6-5-7-18(14-17)28-4/h5-7,14,16H,8-13,15H2,1-4H3
• InChIKey: WYUPSNWXMCPJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(3-methoxyphenyl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(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): -1.310358
• LogD (pH = 7.4): 0.44477415
• Log P: 1.5452943
• 摩尔折射率: 107.6171 cm^3
• 极化性: 41.81686 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.87
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4