N-[3-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 820609
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [C@H]1(NC(=O)COc2cc(NC(=O)CC)ccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C18H24N2O3/c1-2-17(21)19-14-4-3-5-15(10-14)23-11-18(22)20-16-9-12-6-7-13(16)8-12/h3-5,10,12-13,16H,2,6-9,11H2,1H3,(H,19,21)(H,20,22)/t12-,13+,16+/m0/s1
• InChIKey: GIUUDZODPOVJCY-WOSRLPQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(3-{2-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.754992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1915054
• LogD (pH = 7.4): 2.1915052
• Log P: 2.1915054
• 摩尔折射率: 88.4458 cm^3
• 极化性: 34.056915 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.48
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6