1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 394763
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)Cc1cccnc1)C
• InChI: InChI=1S/C27H38N4O3/c1-20(2)9-15-31-26(33)30(19-23-6-5-13-28-18-23)25(32)27(31)11-16-29(17-12-27)14-10-21(3)24-8-7-22(4)34-24/h5-8,13,18,20-21H,9-12,14-17,19H2,1-4H3
• InChIKey: HPHISWACAJEDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-[3-(5-methylfuran-2-yl)butyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-[3-(5-methyl-2-furyl)butyl]-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): -0.010649247
• LogD (pH = 7.4): 1.6186262
• Log P: 3.29638
• 摩尔折射率: 133.3431 cm^3
• 极化性: 51.36801 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.41
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8