(1S,9R)-11-[1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227937
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: N1(c2n[nH]c3c2cccc3)C(=O)CC(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)C1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CC(=O)N(C1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N5O3/c29-20-7-3-6-19-15-8-14(11-27(19)20)10-26(12-15)23(31)16-9-21(30)28(13-16)22-17-4-1-2-5-18(17)24-25-22/h1-7,14-16H,8-13H2,(H,24,25)
• InChIKey: AWVJYSKVJIYXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283847
• PubChem CID: 71755058

理论计算性质

• Acid pKa: 13.330159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15162864
• LogD (pH = 7.4): 0.15163045
• Log P: 0.15163097
• 摩尔折射率: 117.1972 cm^3
• 极化性: 44.331013 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 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