3-{2-[(3aS,6aS)-1-(pyridin-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 643962
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)CN2C(=O)OCC2)C[C@H]2N(Cc3ccncc3)CC[C@H]2C1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccncc1)CN1CCOC1=O
• InChI: InChI=1S/C17H22N4O3/c22-16(12-20-7-8-24-17(20)23)21-10-14-3-6-19(15(14)11-21)9-13-1-4-18-5-2-13/h1-2,4-5,14-15H,3,6-12H2/t14-,15+/m0/s1
• InChIKey: QYCJANJLWFWHPY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3aS,6aS)-1-(pyridin-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[(3aS,6aS)-1-(pyridin-4-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[(3aS,6aS)-1-(pyridin-4-ylmethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.369553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0781283
• LogD (pH = 7.4): -1.305905
• Log P: -0.53733945
• 摩尔折射率: 87.3403 cm^3
• 极化性: 34.01291 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.13
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4