(1S,5R)-6-(3,4-dimethoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 193212
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H27NO3/c1-18(2)9-14-10-19(3,11-18)12-20(14)17(21)13-6-7-15(22-4)16(8-13)23-5/h6-8,14H,9-12H2,1-5H3/t14-,19-/m1/s1
• InChIKey: UEOBWABPEVGSNM-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,4-dimethoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(3,4-dimethoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

登记号

• PubChem SID: 164249122
• PubChem CID: 796353

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.167098
• LogD (pH = 7.4): 3.1671045
• Log P: 3.1671045
• 摩尔折射率: 90.4312 cm^3
• 极化性: 35.153114 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds