N-[(1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]formamide

• ChemBase编号: 81977
• 分子式: C11H19NO
• 平均质量: 181.27466
• 单一同位素质量: 181.14666423
• SMILES: N(C1C(C2C[C@@]1(CC2)C)(C)C)C=O
• Canonical SMILES: O=CNC1[C@@]2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C11H19NO/c1-10(2)8-4-5-11(3,6-8)9(10)12-7-13/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9?,11-/m0/s1
• InChIKey: HEAPZMBCQFVXPU-AMUVOQDHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]formamide
• IUPAC传统名: N-[(1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]formamide
• 别名: N-(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)formamide

登记号

• MDL号: MFCD00662022
• PubChem SID: 162069096
• PubChem CID: 71299456

理论计算性质

• Acid pKa: 16.399635
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8086072
• LogD (pH = 7.4): 1.8086312
• Log P: 1.8086314
• 摩尔折射率: 51.7711 cm^3
• 极化性: 20.738916 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true