5-{6-oxa-9-azaspiro[4.5]decan-9-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 562331
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12c(nn(c1CCC(C2)N1CC2(OCC1)CCCC2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOC2(C1)CCCC2)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-2-9-22-16-6-5-14(12-15(16)17(20-22)18(23)24)21-10-11-25-19(13-21)7-3-4-8-19/h14H,2-13H2,1H3,(H,23,24)
• InChIKey: JUEZSGBUYVRVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-oxa-9-azaspiro[4.5]decan-9-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{6-oxa-9-azaspiro[4.5]decan-9-yl}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(6-oxa-9-azaspiro[4.5]dec-9-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9103816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19318566
• LogD (pH = 7.4): 0.09511848
• Log P: 0.19220646
• 摩尔折射率: 107.4055 cm^3
• 极化性: 36.916046 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: 2.24
• LOG S: -3.65
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4