(1R,2S)-N1-tert-butyl-N2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 625006
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: C1(=O)N(CCNC(=O)[C@@H]2[C@H](C(=O)NC(C)(C)C)CCCC2)CCO1
• Canonical SMILES: O=C([C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)NCCN1CCOC1=O
• InChI: InChI=1S/C17H29N3O4/c1-17(2,3)19-15(22)13-7-5-4-6-12(13)14(21)18-8-9-20-10-11-24-16(20)23/h12-13H,4-11H2,1-3H3,(H,18,21)(H,19,22)/t12-,13+/m0/s1
• InChIKey: DPNUBBOGOQCDFX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-tert-butyl-N2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-tert-butyl-N2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-(tert-butyl)-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.258414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6936322
• LogD (pH = 7.4): 0.6936326
• Log P: 0.6936326
• 摩尔折射率: 89.2741 cm^3
• 极化性: 34.963715 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.98
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6