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

• ChemBase编号: 415039
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)C1CCCC1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-2-27-18(25)17-15(11-21-22-17)16-10-13-12-23(14-6-3-4-7-14)19(26)20(13)8-5-9-24(16)20/h11,13-14,16H,2-10,12H2,1H3,(H,21,22)/t13-,16-,20-/m0/s1
• InChIKey: SIKFHEXHXLWHMM-RISOHXOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27889606
• LogD (pH = 7.4): 1.7076145
• Log P: 1.8857608
• 摩尔折射率: 101.3058 cm^3
• 极化性: 39.04282 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: 2.35
• LOG S: -3.52
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3