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

• ChemBase编号: 380941
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1cccnc1
• InChI: InChI=1S/C21H28N6O3/c1-24-14-18(13-23-24)15-25-8-5-21(6-9-25)19(28)26(16-17-4-3-7-22-12-17)20(29)27(21)10-11-30-2/h3-4,7,12-14H,5-6,8-11,15-16H2,1-2H3
• InChIKey: GRZDRCBJCWDNSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.8903236
• Log P: -0.1357567
• 摩尔折射率: 123.3456 cm^3
• 极化性: 42.90026 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.730639

Provided by Chembridge

• Log P: -0.56
• LOG S: -1.66
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0