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

• ChemBase编号: 317766
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1cccnc1
• InChI: InChI=1S/C22H30N6O3/c1-17-19(15-25(2)24-17)16-26-9-6-22(7-10-26)20(29)27(14-18-5-4-8-23-13-18)21(30)28(22)11-12-31-3/h4-5,8,13,15H,6-7,9-12,14,16H2,1-3H3
• InChIKey: UNVDHLADBCZXSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7810855
• LogD (pH = 7.4): -0.93774354
• Log P: -0.0043865344
• 摩尔折射率: 127.9371 cm^3
• 极化性: 44.657383 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.8
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6