3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-sulfonyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 483003
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2)c1cc(C(=O)NCc2noc(c2)C)ccc1
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H22N4O4S/c1-12-7-15(21-26-12)9-20-18(23)13-3-2-4-16(8-13)27(24,25)22-10-14-5-6-19-17(14)11-22/h2-4,7-8,14,17,19H,5-6,9-11H2,1H3,(H,20,23)/t14-,17+/m0/s1
• InChIKey: LMEVKNAVKLQLST-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-sulfonyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-sulfonyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: 3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylsulfonyl]-N-[(5-methylisoxazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 极化性: 38.812847 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.729897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1543994
• LogD (pH = 7.4): -2.3969848
• Log P: 0.060585935
• 摩尔折射率: 100.6423 cm^3

Provided by Chembridge

• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.69