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

• ChemBase编号: 516469
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C27H29N3O3/c1-28-26(32)30(16-13-21-8-3-2-4-9-21)25(31)27(28)14-17-29(18-15-27)20-22-10-5-6-11-23(22)24-12-7-19-33-24/h2-12,19H,13-18,20H2,1H3
• InChIKey: PMBGRNFCOOCHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53217334
• LogD (pH = 7.4): 2.1562483
• Log P: 3.6971643
• 摩尔折射率: 127.8377 cm^3
• 极化性: 50.491203 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.12
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6