N-[(2-fluorophenyl)methyl]-2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}acetamide

• ChemBase编号: 509402
• 分子式: C21H27FN6O
• 平均质量: 398.4770832
• 单一同位素质量: 398.22303773
• SMILES: n1(nnc(n1)C)C12CC3(NCC(=O)NCc4c(F)cccc4)CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NCc1ccccc1F)CNC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C21H27FN6O/c1-14-25-27-28(26-14)21-9-15-6-16(10-21)8-20(7-15,13-21)24-12-19(29)23-11-17-4-2-3-5-18(17)22/h2-5,15-16,24H,6-13H2,1H3,(H,23,29)
• InChIKey: CPWHHPWZKFMMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-{[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.367997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3437012
• LogD (pH = 7.4): -0.030366935
• Log P: 1.8990433
• 摩尔折射率: 119.1694 cm^3
• 极化性: 40.844982 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.77
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6