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

• ChemBase编号: 449835
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-31-16-15-27-23(29)25(28(24(27)30)19-20-7-4-3-5-8-20)11-13-26(14-12-25)18-21-9-6-10-22(17-21)32-2/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: LCLJVEIFJVOVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(3-methoxybenzyl)-3-(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): -0.37083247
• LogD (pH = 7.4): 1.3820709
• Log P: 2.4963844
• 摩尔折射率: 123.0623 cm^3
• 极化性: 47.713497 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: 2.74
• LOG S: -2.85
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6