3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 662345
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H34N4O4/c1-20-6-4-7-22(27-20)19-28-15-12-26(13-16-28)24(31)29(25(32)30(26)14-5-17-33-2)18-21-8-10-23(34-3)11-9-21/h4,6-11H,5,12-19H2,1-3H3
• InChIKey: ZDQAYTFNMKJPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-[(6-methyl-2-pyridinyl)methyl]-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): -0.49072853
• LogD (pH = 7.4): 1.1668634
• Log P: 1.5515138
• 摩尔折射率: 129.8401 cm^3
• 极化性: 50.426937 Å^3
• 极化表面积: 75.21 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: 1.89
• LOG S: -3.13
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7