ethyl 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 783312
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C16H21N3O3/c1-3-22-16(21)14-13(17-9-18-14)15(20)19-7-11-5-4-10(2)6-12(11)8-19/h4,9,11-12H,3,5-8H2,1-2H3,(H,17,18)/t11-,12+/m1/s1
• InChIKey: WZLZKZXCMABHFM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.3909316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0140581
• LogD (pH = 7.4): 0.32146627
• Log P: 1.0614988
• 摩尔折射率: 83.4466 cm^3
• 极化性: 31.171745 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.69
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4