4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 515201
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C14H21N3O3/c18-13(19)12-11(8-15-16-12)9-17-5-1-2-14(10-17)3-6-20-7-4-14/h8H,1-7,9-10H2,(H,15,16)(H,18,19)
• InChIKey: LRPAAUYZYZOPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.777263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6981642
• LogD (pH = 7.4): -1.7117918
• Log P: -1.6981008
• 摩尔折射率: 75.7333 cm^3
• 极化性: 28.691336 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.45
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3