(2R)-N-tert-butyl-2-chlorobicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 85115
• 分子式: C12H20ClNO
• 平均质量: 229.7463
• 单一同位素质量: 229.12334195
• SMILES: N(C(=O)[C@@]1(C2CC(C1)CC2)Cl)C(C)(C)C
• Canonical SMILES: O=C([C@@]1(Cl)CC2CC1CC2)NC(C)(C)C
• InChI: InChI=1S/C12H20ClNO/c1-11(2,3)14-10(15)12(13)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3,(H,14,15)/t8?,9?,12-/m1/s1
• InChIKey: IDAWKBSGBCJOGP-SHVIVCPWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-tert-butyl-2-chlorobicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (2R)-N-tert-butyl-2-chlorobicyclo[2.2.1]heptane-2-carboxamide
• 别名: N2-(tert-butyl)-2-chlorobicyclo[2.2.1]heptane-2-carboxamide

登记号

• MDL号: MFCD00276796
• PubChem SID: 162072231
• PubChem CID: 44119039

理论计算性质

• Acid pKa: 13.273846
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5558062
• LogD (pH = 7.4): 2.5558057
• Log P: 2.5558062
• 摩尔折射率: 61.5924 cm^3
• 极化性: 24.41531 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true