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

• ChemBase编号: 648187
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)c1ccccc1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-2-28-19(26)18-16(12-22-23-18)17-11-14-13-24(15-7-4-3-5-8-15)20(27)21(14)9-6-10-25(17)21/h3-5,7-8,12,14,17H,2,6,9-11,13H2,1H3,(H,22,23)/t14-,17-,21-/m0/s1
• InChIKey: GTKPTEVFKQYKPT-LFRPXUGBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.932546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7233506
• LogD (pH = 7.4): 2.0547287
• Log P: 2.1890173
• 摩尔折射率: 104.6702 cm^3
• 极化性: 40.129093 Å^3
• 极化表面积: 78.53 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: 3.22
• LOG S: -3.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3