2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetamide

• ChemBase编号: 749928
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)Cc4cn(cc4)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C19H26N6O/c1-13-21-23-25(22-13)19-9-15-5-16(10-19)8-18(7-15,12-19)20-17(26)6-14-3-4-24(2)11-14/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,20,26)
• InChIKey: OZAHAEBAEDLHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetamide
• IUPAC传统名: N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.236526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6094294
• LogD (pH = 7.4): 1.6094295
• Log P: 1.6094295
• 摩尔折射率: 110.5835 cm^3
• 极化性: 37.347656 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.95
• LOG S: -5.36
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4