4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 589084
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2OC3(CCN(C(=O)c4ccncc4)CC3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C27H31N5O3/c1-19-17-20(2)32(30-19)23-5-3-21(4-6-23)25(33)29-18-24-7-10-27(35-24)11-15-31(16-12-27)26(34)22-8-13-28-14-9-22/h3-6,8-9,13-14,17,24H,7,10-12,15-16,18H2,1-2H3,(H,29,33)
• InChIKey: RUEWIBLRGNGCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.376904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6926875
• LogD (pH = 7.4): 1.6968195
• Log P: 1.6968724
• 摩尔折射率: 134.5162 cm^3
• 极化性: 51.10341 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -7.78
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5