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

• ChemBase编号: 646345
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-24-20(26)22(2)19(25)21(24)10-12-23(13-11-21)15-16-7-4-5-8-17(16)18-9-6-14-27-18/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: VFXMCTSDWVPJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[2-(furan-2-yl)phenyl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[2-(furan-2-yl)phenyl]methyl}-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[2-(2-furyl)benzyl]-3-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): -1.1074125
• LogD (pH = 7.4): 0.52927643
• Log P: 2.040838
• 摩尔折射率: 103.2187 cm^3
• 极化性: 40.882607 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.07
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3