(2S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

• ChemBase编号: 193113
• 分子式: C17H21BrN2O2
• 平均质量: 365.26484
• 单一同位素质量: 364.07863992
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)NNc1ccccc1
• Canonical SMILES: Br[C@@H]1C(=O)C2(C(C1(CC2)C(=O)NNc1ccccc1)(C)C)C
• InChI: InChI=1S/C17H21BrN2O2/c1-15(2)16(3)9-10-17(15,12(18)13(16)21)14(22)20-19-11-7-5-4-6-8-11/h4-8,12,19H,9-10H2,1-3H3,(H,20,22)/t12-,16?,17?/m1/s1
• InChIKey: PWPFFIVPKSAXRG-AXOLYNHLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
• IUPAC传统名: (2S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

登记号

• PubChem SID: 164249023
• PubChem CID: 16398002

理论计算性质

• LogD (pH = 7.4): 4.164912
• Log P: 4.1649146
• 摩尔折射率: 89.5598 cm^3
• 极化性: 34.241943 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.63151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1649146

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds