5-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-4-methylphenyl}-2-methyl-1,3-oxazole

• ChemBase编号: 665033
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-3-4-13(16-10-19-12(2)23-16)7-17(11)24(21,22)20-6-5-14-8-18-9-15(14)20/h3-4,7,10,14-15,18H,5-6,8-9H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QQQIYSJMXCZQCM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-4-methylphenyl}-2-methyl-1,3-oxazole
• IUPAC传统名: 5-{3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-sulfonyl]-4-methylphenyl}-2-methyl-1,3-oxazole
• 别名: (3aS,6aS)-1-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 极化性: 37.18226 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4531481
• LogD (pH = 7.4): -1.6950212
• Log P: 0.7618218
• 摩尔折射率: 91.1901 cm^3

Provided by Chembridge

• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.97