N-[(1R,3S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(2H3)methyl(3,3,3-2H3)propanamide

• ChemBase编号: 161408
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)NC(=O)C(C)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-13(2)18(21)19-15-10-16-8-9-17(11-15)20(16)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17+
• InChIKey: ABOGULQHPLDMLL-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(^2H₃)methyl(3,3,3-^2H₃)propanamide
• IUPAC传统名: N-[(1R,3S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(^2H₃)methyl(3,3,3-^2H₃)propanamide
• 别名: 2-Methyl-N-[(3-exo)-8-(phenylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-propanamide-d6; N-(8-Benzyl-8-azabicyclo[3.2.1]oct-3-yl-exo)-2-methylpropanamide-d6

登记号

• PubChem SID: 162255543
• PubChem CID: 71313768

理论计算性质

• Acid pKa: 15.995358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60467565
• LogD (pH = 7.4): 0.8369097
• Log P: 2.7135208
• 摩尔折射率: 85.5091 cm^3
• 极化性: 33.71676 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Light Yellow Solid