N-[2-(adamantan-1-yl)propan-2-yl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 373401
• 分子式: C24H38N2O2
• 平均质量: 386.57072
• 单一同位素质量: 386.29332847
• SMILES: C12(C(NC(=O)C3CN(C(=O)CC3)C3CCCC3)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NC(C12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C24H38N2O2/c1-23(2,24-12-16-9-17(13-24)11-18(10-16)14-24)25-22(28)19-7-8-21(27)26(15-19)20-5-3-4-6-20/h16-20H,3-15H2,1-2H3,(H,25,28)
• InChIKey: WELNKMYXINHUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)propan-2-yl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(adamantan-1-yl)propan-2-yl]-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: N-[1-(1-adamantyl)-1-methylethyl]-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.772321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3617628
• LogD (pH = 7.4): 3.361764
• Log P: 3.361764
• 摩尔折射率: 110.2151 cm^3
• 极化性: 43.703857 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4