(1R,3S)-N3-ethyl-N1-[2-(1H-imidazol-4-yl)ethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 476670
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H28N4O2/c1-5-19-14(22)13-6-8-17(4,16(13,2)3)15(23)20-9-7-12-10-18-11-21-12/h10-11,13H,5-9H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)/t13-,17+/m1/s1
• InChIKey: JJBAVPDPVWHOPO-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-N1-[2-(1H-imidazol-4-yl)ethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-N1-[2-(1H-imidazol-4-yl)ethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-N~1~-[2-(1H-imidazol-4-yl)ethyl]-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.09998
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.13707432
• LogD (pH = 7.4): 0.87414855
• Log P: 0.9261755
• 摩尔折射率: 88.9405 cm^3
• 极化性: 34.622784 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6