N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-(propan-2-yl)-2,3-dihydro-1H-1,3-benzodiazole-1-carboxamide hydrochloride

• ChemBase编号: 126157
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: Cl.O=c1n(c2ccccc2n1C(=O)NC1C[C@H]2N(C)[C@H](CC2)C1)C(C)C
• Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)n1c(=O)n(c2c1cccc2)C(C)C.Cl
• InChI: InChI=1S/C19H26N4O2.ClH/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3;/h4-7,12-15H,8-11H2,1-3H3,(H,20,24);1H/t13?,14-,15+
• InChIKey: NQYXXIUVFVOJCX-XZPOUAKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-(propan-2-yl)-2,3-dihydro-1H-1,3-benzodiazole-1-carboxamide hydrochloride
• IUPAC传统名: 3-isopropyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-benzodiazole-1-carboxamide hydrochloride
• 别名: BIMU8

登记号

• CAS号: 134296-40-5
• PubChem SID: 162220498
• PubChem CID: 5311028
• Chemspider ID: 4470566
• 维基百科标题: BIMU8

理论计算性质

• Acid pKa: 15.286645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.435694
• LogD (pH = 7.4): 0.05255055
• Log P: 1.854125
• 摩尔折射率: 95.9691 cm^3
• 极化性: 37.13273 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true