N-[(2S)-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide

• ChemBase编号: 539104
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C([C@H](Cc1nc[nH]c1)NC(=O)C)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H26N4O2/c1-11(23)21-17(6-14-7-19-10-20-14)18(24)22-8-15-12-2-3-13(5-4-12)16(15)9-22/h7,10,12-13,15-17H,2-6,8-9H2,1H3,(H,19,20)(H,21,23)/t12-,13+,15-,16+,17-/m0/s1
• InChIKey: OPQHZBJLJVKCDC-GWCDLVAZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]acetamide
• 别名: N-[(1S)-2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.535658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.66261333
• LogD (pH = 7.4): 0.06941745
• Log P: 0.11969141
• 摩尔折射率: 89.7317 cm^3
• 极化性: 35.016273 Å^3
• 极化表面积: 78.09 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: 1.3
• LOG S: -2.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4