2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 577812
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C17H25N5O3/c1-21-7-2-12-11(9-21)14(20-19-12)15(23)22-10-17(3-5-18-6-4-17)8-13(22)16(24)25/h13,18H,2-10H2,1H3,(H,19,20)(H,24,25)
• InChIKey: BUHPBIJUCHHURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3397925
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.71634
• LogD (pH = 7.4): -3.3071332
• Log P: -3.1958153
• 摩尔折射率: 93.5562 cm^3
• 极化性: 35.28012 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.35
• LOG S: -1.04
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2