ethyl 4-{[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 440663
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(Cc1c(n[nH]c1)C(=O)OCC)C2)C1CCCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)C1CCCC1
• InChI: InChI=1S/C17H24N4O4/c1-2-24-16(22)15-11(7-18-19-15)8-20-9-13-14(10-20)25-17(23)21(13)12-5-3-4-6-12/h7,12-14H,2-6,8-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: UECSRVWDSHDXLG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3aS,6aR)-3-cyclopentyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[(3aS,6aR)-3-cyclopentyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[(3aS*,6aR*)-3-cyclopentyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4904016
• LogD (pH = 7.4): 1.7551047
• Log P: 1.760978
• 摩尔折射率: 90.4195 cm^3
• 极化性: 34.987827 Å^3
• 极化表面积: 87.76 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: 2.21
• LOG S: -1.91
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4