8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 723610
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)CCCc1ccncc1)C
• InChI: InChI=1S/C25H36N6O2/c1-19(2)8-14-31-24(33)30(13-4-5-21-6-11-26-12-7-21)23(32)25(31)9-15-29(16-10-25)17-22-20(3)27-18-28-22/h6-7,11-12,18-19H,4-5,8-10,13-17H2,1-3H3,(H,27,28)
• InChIKey: WXOTZKBXJOJVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8765414
• LogD (pH = 7.4): 1.1145823
• Log P: 1.760408
• 摩尔折射率: 128.6007 cm^3
• 极化性: 49.554886 Å^3
• 极化表面积: 85.43 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: 1
• Log P: 1.84
• LOG S: -4.97
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 8