N-benzyl-N-ethyl-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamide

• ChemBase编号: 571822
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CCC(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CCN1[C@@H]2CC[C@H]1C[C@H](C2)O)Cc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-20(14-15-6-4-3-5-7-15)19(23)10-11-21-16-8-9-17(21)13-18(22)12-16/h3-7,16-18,22H,2,8-14H2,1H3/t16-,17+,18+
• InChIKey: YNSUTAOCSYBWSV-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamide
• IUPAC传统名: N-benzyl-N-ethyl-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamide
• 别名: N-benzyl-N-ethyl-3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.160777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9029874
• LogD (pH = 7.4): -0.5834258
• Log P: 1.4702473
• 摩尔折射率: 92.3546 cm^3
• 极化性: 36.164192 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.6
• LOG S: -2.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6