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

• ChemBase编号: 856395
• 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(Cc1c(c3occc3)cccc1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)C
• InChI: InChI=1S/C28H31N3O4/c1-29-26(32)28(31(27(29)33)16-13-21-9-11-23(34-2)12-10-21)14-17-30(18-15-28)20-22-6-3-4-7-24(22)25-8-5-19-35-25/h3-12,19H,13-18,20H2,1-2H3
• InChIKey: KKHMQDAYEJHURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(furan-2-yl)phenyl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[2-(furan-2-yl)phenyl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(2-furyl)benzyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): 0.39124286
• LogD (pH = 7.4): 2.0279317
• Log P: 3.539493
• 摩尔折射率: 134.3009 cm^3
• 极化性: 52.997417 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: 3.82
• LOG S: -4.62
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6