2-[6-(2-methylpropanamido)-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: 222843
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c[nH]c2c1ccc(NC(=O)C(C)C)c2
• Canonical SMILES: CC(C(=O)Nc1ccc2c(c1)[nH]cc2C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O)C
• InChI: InChI=1S/C25H28N4O4/c1-14(2)24(31)27-17-6-7-18-19(10-26-20(18)9-17)23(25(32)33)28-11-15-8-16(13-28)21-4-3-5-22(30)29(21)12-15/h3-7,9-10,14-16,23,26H,8,11-13H2,1-2H3,(H,27,31)(H,32,33)
• InChIKey: JYPBLKIHIMJNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(2-methylpropanamido)-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-(2-methylpropanamido)-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: 164278753
• PubChem CID: 45490516

理论计算性质

• Acid pKa: 1.3230613
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.63312185
• LogD (pH = 7.4): -0.63385725
• Log P: -0.6331264
• 摩尔折射率: 127.8164 cm^3
• 极化性: 48.604904 Å^3
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds