1-ethyl-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 635395
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12c(nn(c1CCC(C2)N1CCC2(OC(=O)N(C2)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC2(CC1)OC(=O)N(C2)C)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-3-22-14-5-4-12(10-13(14)15(19-22)16(23)24)21-8-6-18(7-9-21)11-20(2)17(25)26-18/h12H,3-11H2,1-2H3,(H,23,24)
• InChIKey: HXSJIUFMKJJKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9297614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7664288
• LogD (pH = 7.4): -1.7836277
• Log P: -1.766281
• 摩尔折射率: 106.7707 cm^3
• 极化性: 36.350334 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3