ethyl 4-[(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 599369
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C23H28N4O4/c1-3-31-21(28)20-17(12-24-25-20)18-11-16-14-26(13-15-7-4-5-8-19(15)30-2)22(29)23(16)9-6-10-27(18)23/h4-5,7-8,12,16,18H,3,6,9-11,13-14H2,1-2H3,(H,24,25)/t16-,18-,23-/m0/s1
• InChIKey: HIDKTGUPZAAENH-CEXJFXJFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.932584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5990503
• LogD (pH = 7.4): 1.9541756
• Log P: 2.0978608
• 摩尔折射率: 115.9684 cm^3
• 极化性: 44.508446 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.27
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4