(3aS)-3a-hydroxy-7-nitro-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

• ChemBase编号: 166937
• 分子式: C17H13N3O4
• 平均质量: 323.30282
• 单一同位素质量: 323.09060591
• SMILES: c1cc(cc2c1C(=O)[C@]1(C(=N2)N(CC1)c1ccccc1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)N=C1[C@@](C2=O)(O)CCN1c1ccccc1
• InChI: InChI=1S/C17H13N3O4/c21-15-13-7-6-12(20(23)24)10-14(13)18-16-17(15,22)8-9-19(16)11-4-2-1-3-5-11/h1-7,10,22H,8-9H2/t17-/m1/s1
• InChIKey: VIMYHNYWFMRDKQ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS)-3a-hydroxy-7-nitro-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
• IUPAC传统名: (3aS)-3a-hydroxy-7-nitro-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one
• 别名: (3aS)-1,2,3,3a-Tetrahydro-3a-hydroxy-7-nitro-1-phenyl-4H-pyrrolo[2,3-b]quinolin-4-one; S-(-)-7-Desmethyl-8-nitro Blebbistatin

登记号

• CAS号: 856925-75-2
• PubChem SID: 162261070
• PubChem CID: 11738810

理论计算性质

• Acid pKa: 11.497483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.30608
• LogD (pH = 7.4): 2.306053
• Log P: 2.3060877
• 摩尔折射率: 89.5286 cm^3
• 极化性: 32.09062 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D422350

An analog of (-)-Blebbistatin.

参考文献

• Mayer, T., et al.: Science, 286, 971 (1999)
• Abe, M., et al.: J. Biol. Chem., 278, 47707 (1999)
• Uetake, Y., et al.: J. Cell Biol., 165, 609 (1999)
• Sakamoto, T., et al.: Biochemistry, 44, 584 (1999)