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

• ChemBase编号: 784953
• 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(Cc1cn(nc1)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H30N6O2/c1-29-18-22(17-28-29)19-30-15-11-26(12-16-30)24(33)31(20-23-9-5-6-13-27-23)25(34)32(26)14-10-21-7-3-2-4-8-21/h2-9,13,17-18H,10-12,14-16,19-20H2,1H3
• InChIKey: FIFQNMMQUXYKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-methyl-1H-pyrazol-4-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53441024
• LogD (pH = 7.4): 1.2520391
• Log P: 2.005825
• 摩尔折射率: 141.1475 cm^3
• 极化性: 49.925594 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.37
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7