N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 707986
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: C12(C(=O)NCC3(CO)CCOCC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H33NO3/c1-17-7-15-8-18(2,10-17)12-20(9-15,11-17)16(23)21-13-19(14-22)3-5-24-6-4-19/h15,22H,3-14H2,1-2H3,(H,21,23)
• InChIKey: VCQSUQDBDZLIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3,5-dimethyladamantane-1-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.002185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9155793
• LogD (pH = 7.4): 1.91562
• Log P: 1.9156206
• 摩尔折射率: 93.5237 cm^3
• 极化性: 37.17365 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4