1-ethyl-8-{[4-(furan-2-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 362867
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H31N3O4/c1-3-31-27(33)30(20-22-6-4-7-24(18-22)34-2)26(32)28(31)13-15-29(16-14-28)19-21-9-11-23(12-10-21)25-8-5-17-35-25/h4-12,17-18H,3,13-16,19-20H2,1-2H3
• InChIKey: BJBIYAODKITHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[4-(furan-2-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[4-(furan-2-yl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[4-(2-furyl)benzyl]-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5387829
• LogD (pH = 7.4): 2.2239203
• Log P: 3.6076398
• 摩尔折射率: 134.2945 cm^3
• 极化性: 52.994114 Å^3
• 极化表面积: 66.23 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: 4.32
• LOG S: -4.96
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5