2-(adamantan-1-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 485669
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: C12(CC(=O)NCC3CN(CC3)CCCOC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H36N2O2/c1-25-6-2-4-23-5-3-16(15-23)14-22-20(24)13-21-10-17-7-18(11-21)9-19(8-17)12-21/h16-19H,2-15H2,1H3,(H,22,24)
• InChIKey: OJMMHQNPWOTILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.140347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5517247
• LogD (pH = 7.4): -0.24621817
• Log P: 1.8265232
• 摩尔折射率: 101.1346 cm^3
• 极化性: 39.91824 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8