N-(2-methoxyethyl)-4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carboxamide

• ChemBase编号: 435953
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(C(=O)N(CCC2)C)CN(c2cc(C(=O)NCCOC)ncc2)CC1
• Canonical SMILES: COCCNC(=O)c1nccc(c1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H26N4O3/c1-21-9-3-5-18(17(21)24)6-10-22(13-18)14-4-7-19-15(12-14)16(23)20-8-11-25-2/h4,7,12H,3,5-6,8-11,13H2,1-2H3,(H,20,23)
• InChIKey: ABLOYOGCLNRKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carboxamide
• 别名: N-(2-methoxyethyl)-4-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.55423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16513647
• LogD (pH = 7.4): 0.22784984
• Log P: 0.22871746
• 摩尔折射率: 95.5892 cm^3
• 极化性: 35.98452 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -1.98
• LOG S: -1.34
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5