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

• ChemBase编号: 826651
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C4Cc5c(C4)cccc5)C[C@@H]3C1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O3/c1-2-31-22(29)21-19(13-25-26-21)20-12-17-14-27(23(30)24(17)8-5-9-28(20)24)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,13,17-18,20H,2,5,8-12,14H2,1H3,(H,25,26)/t17-,20-,24-/m0/s1
• InChIKey: FIHODRPLXKLVJK-REIDKSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.932779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0057255
• LogD (pH = 7.4): 2.4545794
• Log P: 2.6438487
• 摩尔折射率: 117.24 cm^3
• 极化性: 44.92861 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: 2.86
• LOG S: -4.64
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3