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

• ChemBase编号: 416540
• 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)Cc1ncccc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCCc1ccncc1)C
• InChI: InChI=1S/C26H35N5O2/c1-21(2)10-17-31-25(33)30(16-5-6-22-8-14-27-15-9-22)24(32)26(31)11-18-29(19-12-26)20-23-7-3-4-13-28-23/h3-4,7-9,13-15,21H,5-6,10-12,16-20H2,1-2H3
• InChIKey: AMQLITBZNDHCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-(2-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): 0.6516971
• LogD (pH = 7.4): 2.3735027
• Log P: 2.691306
• 摩尔折射率: 128.4978 cm^3
• 极化性: 50.07235 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: -4.47
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8