methyl 2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 537879
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C19H24N4O2/c1-4-23-17-16(8-14(9-20-17)18(24)25-3)21-19(23)22-10-13-6-5-12(2)7-15(13)11-22/h5,8-9,13,15H,4,6-7,10-11H2,1-3H3/t13-,15+/m1/s1
• InChIKey: QCBIBIYSRVLBMI-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-ethylimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.22774
• LogD (pH = 7.4): 3.2281375
• Log P: 3.2281427
• 摩尔折射率: 97.6193 cm^3
• 极化性: 37.126884 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.79
• LOG S: -4.92
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4