2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 368826
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(o1)c1cc[nH]n1)CCNCC2
• InChI: InChI=1S/C17H22N4O3/c22-16(23)14-9-17(4-7-18-8-5-17)11-21(14)10-12-1-2-15(24-12)13-3-6-19-20-13/h1-3,6,14,18H,4-5,7-11H2,(H,19,20)(H,22,23)
• InChIKey: KGSXDPIVXWYQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9384924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9821277
• LogD (pH = 7.4): -3.9434073
• Log P: -1.8733594
• 摩尔折射率: 88.7915 cm^3
• 极化性: 35.48645 Å^3
• 极化表面积: 94.39 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: 6
• 质子供体: 3
• Log P: 0.63
• LOG S: -4.22
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 4