N-{4-chloro-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}acetamide

• ChemBase编号: 535527
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H19ClN2O3/c1-9(20)18-10-2-5-15(17)14(6-10)16(22)19-11-3-4-12(19)8-13(21)7-11/h2,5-6,11-13,21H,3-4,7-8H2,1H3,(H,18,20)/t11-,12+,13+
• InChIKey: PLVHUHGCYRMKSS-ITGUQSILSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.979168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9563844
• LogD (pH = 7.4): 0.95638436
• Log P: 0.9563845
• 摩尔折射率: 85.2033 cm^3
• 极化性: 32.03982 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.15
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2