1-(2-methoxyethyl)-N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 582740
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C12(n3ncnc3)CC3(NC(=O)C4CN(CC4)CCOC)CC(C2)CC(C1)C3
• Canonical SMILES: COCCN1CCC(C1)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C20H31N5O2/c1-27-5-4-24-3-2-17(11-24)18(26)23-19-7-15-6-16(8-19)10-20(9-15,12-19)25-14-21-13-22-25/h13-17H,2-12H2,1H3,(H,23,26)
• InChIKey: MEWVNBJHKDLPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.294597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9067426
• LogD (pH = 7.4): -1.3010266
• Log P: 0.28094533
• 摩尔折射率: 114.5069 cm^3
• 极化性: 39.93371 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6