(3S)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 193403
• 分子式: C17H26BrNO2
• 平均质量: 356.29784
• 单一同位素质量: 355.11469108
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)[C@H]1Br)C
• InChI: InChI=1S/C17H26BrNO2/c1-11-5-9-19(10-6-11)14(21)17-8-7-16(4,15(17,2)3)13(20)12(17)18/h11-12H,5-10H2,1-4H3/t12-,16?,17?/m1/s1
• InChIKey: BWDCQGOQXIOZPI-AXOLYNHLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: (3S)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164249313
• PubChem CID: 16398085

理论计算性质

• Acid pKa: 16.084911
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6474452
• LogD (pH = 7.4): 3.6474488
• Log P: 3.6474488
• 摩尔折射率: 86.3632 cm^3
• 极化性: 33.832546 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds