2-(6-fluoro-1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

• ChemBase编号: 220843
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c[nH]c2c1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]cc2C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C21H20FN3O3/c22-14-4-5-15-16(8-23-17(15)7-14)20(21(27)28)24-9-12-6-13(11-24)18-2-1-3-19(26)25(18)10-12/h1-5,7-8,12-13,20,23H,6,9-11H2,(H,27,28)
• InChIKey: PBEOQKTUWUYVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-fluoro-1H-indol-3-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid
• IUPAC传统名: (6-fluoro-1H-indol-3-yl)[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid

登记号

• PubChem SID: 164276753
• PubChem CID: 42648680

理论计算性质

• Acid pKa: 1.5485231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9714588
• LogD (pH = 7.4): -0.9724363
• Log P: -0.9714593
• 摩尔折射率: 103.9684 cm^3
• 极化性: 39.7069 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds