9-(1,5-dimethyl-1H-indazole-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 648728
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(c1nn(c2c1cc(C)cc2)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H25N3O2/c1-14-3-4-16-15(13-14)17(20-21(16)2)18(23)22-9-5-19(6-10-22)7-11-24-12-8-19/h3-4,13H,5-12H2,1-2H3
• InChIKey: SGGYMUCSDYTJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,5-dimethyl-1H-indazole-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(1,5-dimethylindazole-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2321637
• LogD (pH = 7.4): 2.232164
• Log P: 2.232164
• 摩尔折射率: 105.5451 cm^3
• 极化性: 36.816887 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 1