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

• ChemBase编号: 708844
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C26H32N6O2/c1-19(2)16-32-25(34)31(17-20-8-6-7-13-27-20)24(33)26(32)11-14-30(15-12-26)18-23-28-21-9-4-5-10-22(21)29(23)3/h4-10,13,19H,11-12,14-18H2,1-3H3
• InChIKey: CIWPLGONSDOCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-pyridinylmethyl)-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): 0.43200716
• LogD (pH = 7.4): 2.0638244
• Log P: 2.3922346
• 摩尔折射率: 129.7549 cm^3
• 极化性: 51.523983 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.33
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5