3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(5-fluoropyridin-2-yl)benzamide

• ChemBase编号: 710031
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: C(=O)(Nc1ncc(F)cc1)c1cc(CN2C[C@@H]3N[C@H](C2)CC3)ccc1
• Canonical SMILES: Fc1ccc(nc1)NC(=O)c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C19H21FN4O/c20-15-4-7-18(21-9-15)23-19(25)14-3-1-2-13(8-14)10-24-11-16-5-6-17(12-24)22-16/h1-4,7-9,16-17,22H,5-6,10-12H2,(H,21,23,25)/t16-,17+
• InChIKey: AKTGGAKJYSMETB-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(5-fluoropyridin-2-yl)benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(5-fluoropyridin-2-yl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(5-fluoropyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.679877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7149578
• LogD (pH = 7.4): -0.15660827
• Log P: 2.5154176
• 摩尔折射率: 96.144 cm^3
• 极化性: 36.17928 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.63
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4