N-tert-butyl-2-(4-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetamide

• ChemBase编号: 649833
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C20H30N2O3/c1-20(2,3)21-18(23)13-25-17-8-4-14(5-9-17)10-22-11-15-6-7-16(12-22)19(15)24/h4-5,8-9,15-16,19,24H,6-7,10-13H2,1-3H3,(H,21,23)/t15-,16+,19+
• InChIKey: YKEZFISMFFOFPD-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.439408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5734953
• LogD (pH = 7.4): 0.09915649
• Log P: 1.5186285
• 摩尔折射率: 98.4279 cm^3
• 极化性: 38.67825 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6