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

• ChemBase编号: 402019
• 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(n(nc1)C)C)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C26H30N6O2/c1-20-22(16-28-29(20)2)18-30-14-11-26(12-15-30)24(33)31(19-23-10-6-7-13-27-23)25(34)32(26)17-21-8-4-3-5-9-21/h3-10,13,16H,11-12,14-15,17-19H2,1-2H3
• InChIKey: RPGNXZKOAXWVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(1,5-dimethyl-1H-pyrazol-4-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): -0.84293634
• LogD (pH = 7.4): 0.9439832
• Log P: 1.9167252
• 摩尔折射率: 141.5422 cm^3
• 极化性: 49.845085 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: 1.1
• LOG S: -4.3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6