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

• ChemBase编号: 571167
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H26N4O4/c1-3-28-19(26)18-16(10-22-23-18)17-9-14-11-24(12-15-6-5-13(2)29-15)20(27)21(14)7-4-8-25(17)21/h5-6,10,14,17H,3-4,7-9,11-12H2,1-2H3,(H,22,23)/t14-,17-,21-/m0/s1
• InChIKey: FQZKDATXJFZWDB-LFRPXUGBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22122125
• LogD (pH = 7.4): 1.4218515
• Log P: 1.51534
• 摩尔折射率: 107.0458 cm^3
• 极化性: 40.652977 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.25
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 4