8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 657568
• 分子式: C25H25ClN4O3
• 平均质量: 464.944
• 单一同位素质量: 464.16151836
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C25H25ClN4O3/c1-28-24(32)30(16-18-5-4-12-27-15-18)23(31)25(28)10-13-29(14-11-25)17-19-8-9-22(33-19)20-6-2-3-7-21(20)26/h2-9,12,15H,10-11,13-14,16-17H2,1H3
• InChIKey: UNQYPUUVUAZXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[5-(2-chlorophenyl)-2-furyl]methyl}-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): -0.3321767
• LogD (pH = 7.4): 1.4628463
• Log P: 2.7148767
• 摩尔折射率: 125.6081 cm^3
• 极化性: 49.614635 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: 2.83
• LOG S: -4.53
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5