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

• ChemBase编号: 505625
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(COC)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O5/c1-17(16-29-3)23-10-8-22(9-11-23)20(26)24(21(27)25(22)12-13-28-2)15-18-6-5-7-19(14-18)30-4/h5-7,14,17H,8-13,15-16H2,1-4H3
• InChIKey: DPUVMTRPEIOFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(1-methoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(1-methoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(2-methoxy-1-methylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9775676
• LogD (pH = 7.4): -0.3210675
• Log P: 1.1415108
• 摩尔折射率: 113.912 cm^3
• 极化性: 44.3662 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.73
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6