3-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-chloro-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 611983
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1C[C@@H]2[C@H](C1)CCN2C)Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-10-6-13(19-23-10)15-12(16(17)21(3)18-15)8-22-7-11-4-5-20(2)14(11)9-22/h6,11,14H,4-5,7-9H2,1-3H3/t11-,14+/m0/s1
• InChIKey: XKXIKGBSMGRGIZ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-chloro-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(4-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-chloro-1-methylpyrazol-3-yl)-5-methyl-1,2-oxazole
• 别名: (3aS,6aS)-5-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7813317
• LogD (pH = 7.4): -0.39221483
• Log P: 1.6172278
• 摩尔折射率: 102.5644 cm^3
• 极化性: 35.846344 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.88
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 3