3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(5-methylhex-5-en-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 479449
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCC(=C)C)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCC(=C)C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H39N3O4/c1-20(2)7-8-21(3)27-16-13-26(14-17-27)24(30)28(25(31)29(26)15-6-18-32-4)19-22-9-11-23(33-5)12-10-22/h9-12,21H,1,6-8,13-19H2,2-5H3
• InChIKey: XWGVFVGSAOACMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(5-methylhex-5-en-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(5-methylhex-5-en-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,4-dimethyl-4-penten-1-yl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): -0.47904503
• LogD (pH = 7.4): 0.6009361
• Log P: 2.956287
• 摩尔折射率: 130.5346 cm^3
• 极化性: 50.77021 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9