7-(2-methoxyethyl)-2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750822
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H30N4O3/c1-22-16-7-4-3-6-15(16)17(21-22)18(25)24-11-9-20(14-24)8-5-10-23(19(20)26)12-13-27-2/h3-14H2,1-2H3
• InChIKey: QKYIJSQERSMYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2062268
• LogD (pH = 7.4): 1.20623
• Log P: 1.20623
• 摩尔折射率: 114.6313 cm^3
• 极化性: 38.967354 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.2
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4