(2S)-1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(methylamino)propan-1-one

• ChemBase编号: 785330
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)[C@@H](NC)C)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: CN[C@H](C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H26N2O2/c1-12(19-2)18(21)20-15-6-7-16(20)11-14(10-15)13-4-8-17(22-3)9-5-13/h4-5,8-9,12,14-16,19H,6-7,10-11H2,1-3H3/t12-,14-,15+,16-/m0/s1
• InChIKey: TWKFEPRNWLDHPU-HNKHHVNMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(methylamino)propan-1-one
• 别名: (2S)-1-[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-N-methyl-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8849612
• LogD (pH = 7.4): 0.6155007
• Log P: 2.1331282
• 摩尔折射率: 87.0177 cm^3
• 极化性: 34.37903 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4