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

• ChemBase编号: 862892
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CCCc1ccncc1)C
• InChI: InChI=1S/C26H35N5O2/c1-21(2)9-17-31-25(33)30(16-3-4-22-5-12-27-13-6-22)24(32)26(31)10-18-29(19-11-26)20-23-7-14-28-15-8-23/h5-8,12-15,21H,3-4,9-11,16-20H2,1-2H3
• InChIKey: APAOMHGBZJAQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-(4-pyridinylmethyl)-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21508823
• LogD (pH = 7.4): 1.6748441
• Log P: 2.6098342
• 摩尔折射率: 129.02 cm^3
• 极化性: 50.071255 Å^3
• 极化表面积: 69.64 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: 2.29
• LOG S: -4.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8