(1R,3S,5S)-8-(3-{[(4-methylphenyl)methyl]amino}benzoyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 735785
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(NCc3ccc(cc3)C)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O2/c1-15-5-7-16(8-6-15)14-23-18-4-2-3-17(11-18)22(26)24-19-9-10-20(24)13-21(25)12-19/h2-8,11,19-21,23,25H,9-10,12-14H2,1H3/t19-,20+,21+
• InChIKey: SZSBFJZIECEHBM-AERCQKQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(3-{[(4-methylphenyl)methyl]amino}benzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(3-{[(4-methylphenyl)methyl]amino}benzoyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{3-[(4-methylbenzyl)amino]benzoyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8234947
• LogD (pH = 7.4): 2.8252792
• Log P: 2.8253021
• 摩尔折射率: 105.3831 cm^3
• 极化性: 39.55152 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4