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

• ChemBase编号: 546461
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H35N3O5/c1-4-21-10-11-23(34-21)19-27-15-12-26(13-16-27)24(30)28(25(31)29(26)14-5-17-32-2)18-20-6-8-22(33-3)9-7-20/h6-11H,4-5,12-19H2,1-3H3
• InChIKey: TYGFHQAWBSIIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylfuran-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-ethylfuran-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-ethyl-2-furyl)methyl]-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): -0.4181115
• LogD (pH = 7.4): 1.3506608
• Log P: 2.3386745
• 摩尔折射率: 129.9923 cm^3
• 极化性: 50.043446 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.85
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7