(1S,5R)-N-[3-(1H-imidazol-5-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 844771
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)Nc2cc(c3[nH]cnc3)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C18H21N5O2/c24-17-13-4-2-6-15(21-17)10-23(9-13)18(25)22-14-5-1-3-12(7-14)16-8-19-11-20-16/h1,3,5,7-8,11,13,15H,2,4,6,9-10H2,(H,19,20)(H,21,24)(H,22,25)/t13-,15+/m1/s1
• InChIKey: VTNDGPQMARFWQH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[3-(1H-imidazol-5-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[3-(3H-imidazol-4-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-[3-(1H-imidazol-5-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.221353
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2468143
• LogD (pH = 7.4): 0.7062153
• Log P: 0.7520816
• 摩尔折射率: 94.6086 cm^3
• 极化性: 36.7384 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.06
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2