(1R,5S,8S)-8-methoxy-N-(2-phenylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 386199
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-25-20-16-11-12-17(20)14-23(13-16)21(24)22-19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17,20H,11-14H2,1H3,(H,22,24)/t16-,17+,20+
• InChIKey: TXWBYLDKCOZHRX-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-(2-phenylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-(2-phenylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-biphenyl-2-yl-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.780004
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4280953
• LogD (pH = 7.4): 3.4280937
• Log P: 3.4280953
• 摩尔折射率: 100.0334 cm^3
• 极化性: 39.443657 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3