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

• ChemBase编号: 700577
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H27N3O3/c1-27-25(31)29(19-20-7-3-2-4-8-20)24(30)26(27)12-14-28(15-13-26)18-21-9-5-10-22(17-21)23-11-6-16-32-23/h2-11,16-17H,12-15,18-19H2,1H3
• InChIKey: AHEGMHDFIQFDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[3-(2-furyl)benzyl]-1-methyl-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): 0.363373
• LogD (pH = 7.4): 2.060005
• Log P: 3.4085033
• 摩尔折射率: 123.0827 cm^3
• 极化性: 48.643738 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.95
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5