(3aS)-3a-hydroxy-5-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

• ChemBase编号: 5115
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: O=C1[C@]2(O)CCN(c3ccccc3)C2=Nc2c1c(ccc2)C
• Canonical SMILES: Cc1cccc2c1C(=O)[C@]1(C(=N2)N(CC1)c1ccccc1)O
• InChI: InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1
• InChIKey: NJBBBRZNBVLTRZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS)-3a-hydroxy-5-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
• IUPAC传统名: (3aS)-3a-hydroxy-5-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one
• 别名: (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

登记号

• PubChem SID: 99443939; 160968545
• PubChem CID: 24178119

理论计算性质

JChem

• Acid pKa: 11.545474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8792002
• LogD (pH = 7.4): 2.8794897
• Log P: 2.8795247
• 摩尔折射率: 87.2451 cm^3
• 极化性: 31.948006 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -3.15
• 溶解度: 2.06e-01 g/l

详细说明

DrugBank - DB07468

Drug information: experimental