(1S,5R)-1,3,3-trimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 350068
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)Nc2cc3c(C(=O)OC3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C19H24N2O3/c1-18(2)7-14-8-19(3,10-18)11-21(14)17(23)20-13-4-5-15-12(6-13)9-24-16(15)22/h4-6,14H,7-11H2,1-3H3,(H,20,23)/t14-,19-/m1/s1
• InChIKey: BHUBAWUVISWVAO-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-(1-oxo-3H-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.560045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0906758
• LogD (pH = 7.4): 3.090673
• Log P: 3.0906758
• 摩尔折射率: 92.546 cm^3
• 极化性: 35.151863 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1