(1R,9S)-11-(5-tert-butyl-2-methylfuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 192747
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)cc(oc1C)C(C)(C)C
• Canonical SMILES: Cc1oc(cc1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(C)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-13-16(9-18(26-13)21(2,3)4)20(25)22-10-14-8-15(12-22)17-6-5-7-19(24)23(17)11-14/h5-7,9,14-15H,8,10-12H2,1-4H3
• InChIKey: HAMFYELBMVQLCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248657
• PubChem CID: 1784488

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9891249
• LogD (pH = 7.4): 1.9891273
• Log P: 1.9891274
• 摩尔折射率: 103.3712 cm^3
• 极化性: 37.89046 Å^3
• 极化表面积: 53.76 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