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

• ChemBase编号: 722859
• 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)Cc1cnccc1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CCCc1ccncc1)C
• InChI: InChI=1S/C26H35N5O2/c1-21(2)9-16-31-25(33)30(15-4-6-22-7-13-27-14-8-22)24(32)26(31)10-17-29(18-11-26)20-23-5-3-12-28-19-23/h3,5,7-8,12-14,19,21H,4,6,9-11,15-18,20H2,1-2H3
• InChIKey: XICDDUXBTWCOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-(pyridin-3-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-3-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-(3-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): -0.13417642
• LogD (pH = 7.4): 1.7552904
• Log P: 2.6098342
• 摩尔折射率: 129.02 cm^3
• 极化性: 50.071507 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: -4.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8