4-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-(2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 579497
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)OC2(CCN(c3cc(C(=O)NCCc4ccccc4)ncc3)CC2)CN1
• Canonical SMILES: O=C(c1nccc(c1)N1CCC2(CC1)CNC(=O)O2)NCCc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-19(23-10-6-16-4-2-1-3-5-16)18-14-17(7-11-22-18)25-12-8-21(9-13-25)15-24-20(27)28-21/h1-5,7,11,14H,6,8-10,12-13,15H2,(H,23,26)(H,24,27)
• InChIKey: NFXZCVNUIKSXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-(2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N-(2-phenylethyl)pyridine-2-carboxamide
• 别名: 4-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-N-(2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.503371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6733603
• LogD (pH = 7.4): 1.7375842
• Log P: 1.7384776
• 摩尔折射率: 105.6702 cm^3
• 极化性: 40.031597 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5