(2S)-2-amino-1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 643567
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C20H25FN4O/c1-12-6-13(2-5-18(12)21)14-7-16-3-4-17(8-14)25(16)20(26)19(22)9-15-10-23-11-24-15/h2,5-6,10-11,14,16-17,19H,3-4,7-9,22H2,1H3,(H,23,24)/t14-,16+,17-,19-/m0/s1
• InChIKey: ABORJUNHBTVOPQ-RUENVJTFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60279375
• LogD (pH = 7.4): 1.5047251
• Log P: 2.0820222
• 摩尔折射率: 98.0335 cm^3
• 极化性: 37.854954 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 2.32
• LOG S: -3.78
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4