(1S,2S,9S)-N-[3-(1H-imidazol-5-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 430442
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(c5[nH]cnc5)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Nc1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C21H25N5O2/c27-20-6-2-5-19-16-7-14(11-26(19)20)10-25(12-16)21(28)24-17-4-1-3-15(8-17)18-9-22-13-23-18/h1,3-4,8-9,13-14,16,19H,2,5-7,10-12H2,(H,22,23)(H,24,28)/t14?,16?,19-/m0/s1
• InChIKey: LJSHQFUYIUXBAN-KJXMEXGPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-[3-(1H-imidazol-5-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-[3-(3H-imidazol-4-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-[3-(1H-imidazol-5-yl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 12.227927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24387619
• LogD (pH = 7.4): 0.7032777
• Log P: 0.7491439
• 摩尔折射率: 107.0078 cm^3
• 极化性: 41.533627 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.16
• LOG S: -2.96
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2