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

• ChemBase编号: 862170
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N5O3/c1-18-21(16-27(2)26-18)17-28-10-8-25(9-11-28)23(31)30(24(32)29(25)12-13-33-3)22-14-19-6-4-5-7-20(19)15-22/h4-7,16,22H,8-15,17H2,1-3H3
• InChIKey: XYUOOECDRJVHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-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): -1.103364
• LogD (pH = 7.4): 0.669247
• Log P: 1.6016027
• 摩尔折射率: 137.8288 cm^3
• 极化性: 48.489437 Å^3
• 极化表面积: 70.91 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: 1.33
• LOG S: -3.82
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5