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

• ChemBase编号: 819832
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H30N6O2/c1-20-23(29-19-28-20)18-30-15-11-26(12-16-30)24(33)31(17-22-9-5-6-13-27-22)25(34)32(26)14-10-21-7-3-2-4-8-21/h2-9,13,19H,10-12,14-18H2,1H3,(H,28,29)
• InChIKey: VFEJHZQNUDJPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): -1.0264671
• LogD (pH = 7.4): 0.86656445
• Log P: 1.5108663
• 摩尔折射率: 129.6679 cm^3
• 极化性: 49.937344 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.8
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 7