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

• ChemBase编号: 859118
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H29N3O4/c1-21-12-9-20(10-13-21)18(24)22(19(25)23(20)11-4-14-26-2)15-16-5-7-17(27-3)8-6-16/h5-8H,4,9-15H2,1-3H3
• InChIKey: RANLRJHIHYIGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-methyl-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): -2.1635647
• LogD (pH = 7.4): -0.4463889
• Log P: 0.83187103
• 摩尔折射率: 103.3151 cm^3
• 极化性: 39.97941 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: 0.93
• LOG S: -1.51
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5