1,3-dimethyl 5-{[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 675067
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COC(=O)c1cc(NC(=O)N2C[C@@H]3[C@H](C2)CC=CC3)cc(c1)C(=O)OC
• InChI: InChI=1S/C19H22N2O5/c1-25-17(22)14-7-15(18(23)26-2)9-16(8-14)20-19(24)21-10-12-5-3-4-6-13(12)11-21/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3,(H,20,24)/t12-,13+
• InChIKey: HSRRSSJBFLLIEU-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonylamino]benzene-1,3-dicarboxylate
• 别名: dimethyl 5-{[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]amino}isophthalate

理论计算性质

JChem

• Acid pKa: 12.669447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5309496
• LogD (pH = 7.4): 2.5309474
• Log P: 2.5309496
• 摩尔折射率: 98.4423 cm^3
• 极化性: 36.4243 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.84
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5