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

• ChemBase编号: 368144
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C25H26N4O3/c1-27-24(31)29(18-20-6-3-11-26-16-20)23(30)25(27)9-12-28(13-10-25)17-19-5-2-7-21(15-19)22-8-4-14-32-22/h2-8,11,14-16H,9-10,12-13,17-18H2,1H3
• InChIKey: IZRUYFGYGAGJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(2-furyl)benzyl]-1-methyl-3-(3-pyridinylmethyl)-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): -0.92603165
• LogD (pH = 7.4): 0.8413313
• Log P: 2.1908307
• 摩尔折射率: 120.9258 cm^3
• 极化性: 47.73413 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5