2-(2-methoxyethyl)-8-(5-methyl-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 381344
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2n[nH]c3c2cc(C)cc3)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-15-4-5-17-16(12-15)19(23-22-17)20(27)25-9-3-7-21(14-25)8-6-18(26)24(13-21)10-11-28-2/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: VNZQUCXUVYVHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-(5-methyl-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-(5-methyl-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.38885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4870411
• LogD (pH = 7.4): 1.4866127
• Log P: 1.4870471
• 摩尔折射率: 107.6657 cm^3
• 极化性: 41.79195 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.64
• LOG S: -2.55
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4