5-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 611351
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c12c(nn(c1CCC(C2)N1CCC2(OCC2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC2(CC1)CCO2)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-2-8-21-15-4-3-13(12-14(15)16(19-21)17(22)23)20-9-5-18(6-10-20)7-11-24-18/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: BMRVMALSBDFMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(1-oxa-7-azaspiro[3.5]non-7-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9147384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.095994
• LogD (pH = 7.4): -1.1020919
• Log P: -1.0955497
• 摩尔折射率: 103.2897 cm^3
• 极化性: 35.080677 Å^3
• 极化表面积: 67.59 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: 3.12
• LOG S: -4.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4