5-oxo-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 225063
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)C5CN(C(=O)C5)C(C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C1CN(C(=O)C1)C(C)C)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H29N5O3/c1-15(2)28-14-18(9-23(28)31)24(32)26-19-6-7-21(25-10-19)27-11-16-8-17(13-27)20-4-3-5-22(30)29(20)12-16/h3-7,10,15-18H,8-9,11-14H2,1-2H3,(H,26,32)
• InChIKey: NUZLRYPBJIZZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}pyrrolidine-3-carboxamide

登记号

• PubChem SID: 164280973
• PubChem CID: 52994449

理论计算性质

• Acid pKa: 13.459758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33808026
• LogD (pH = 7.4): 0.6229239
• Log P: 0.62825745
• 摩尔折射率: 125.5053 cm^3
• 极化性: 45.79937 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 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