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

• ChemBase编号: 489508
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O5/c1-30-14-3-11-27-23(29)26(17-19-4-6-21(31-2)7-5-19)22(28)24(27)9-12-25(13-10-24)16-20-8-15-32-18-20/h4-8,15,18H,3,9-14,16-17H2,1-2H3
• InChIKey: QYHBPLZSDFFAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-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): -0.9300797
• LogD (pH = 7.4): 0.8440112
• Log P: 1.6965897
• 摩尔折射率: 120.4411 cm^3
• 极化性: 46.444256 Å^3
• 极化表面积: 75.46 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: 2.06
• LOG S: -1.95
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7