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

• ChemBase编号: 670732
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C25H28N6O2/c1-19-22(28-18-27-19)17-29-13-10-25(11-14-29)23(32)30(16-21-9-5-6-12-26-21)24(33)31(25)15-20-7-3-2-4-8-20/h2-9,12,18H,10-11,13-17H2,1H3,(H,27,28)
• InChIKey: VZWBCQFNAKBFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-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): -1.329362
• LogD (pH = 7.4): 0.56614375
• Log P: 1.222205
• 摩尔折射率: 124.9129 cm^3
• 极化性: 48.094772 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.25
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6