N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 565670
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)C1CC(=O)OC21CCCC2)C
• InChI: InChI=1S/C20H25N3O4/c1-12(2)26-13-6-7-14-16(10-13)23(3)22-18(14)21-19(25)15-11-17(24)27-20(15)8-4-5-9-20/h6-7,10,12,15H,4-5,8-9,11H2,1-3H3,(H,21,22,25)
• InChIKey: DVNUDQZRMNDQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.328228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8978803
• LogD (pH = 7.4): 2.8978343
• Log P: 2.897883
• 摩尔折射率: 112.1493 cm^3
• 极化性: 39.689575 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.15
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4