N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-9H-xanthene-9-carboxamide

• ChemBase编号: 194053
• 分子式: C26H23N3O3S
• 平均质量: 457.54412
• 单一同位素质量: 457.14601261
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)C4c5c(Oc6c4cccc6)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C26H23N3O3S/c30-23-11-5-8-20-17-12-16(14-29(20)23)13-28(15-17)26(33)27-25(31)24-18-6-1-3-9-21(18)32-22-10-4-2-7-19(22)24/h1-11,16-17,24H,12-15H2,(H,27,31,33)/t16-,17-/m1/s1
• InChIKey: SSBCVXDAJYUKNR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-9H-xanthene-9-carboxamide
• IUPAC传统名: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-9H-xanthene-9-carboxamide

登记号

• PubChem SID: 164249963
• PubChem CID: 16398228

理论计算性质

• Acid pKa: 9.68709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9131646
• LogD (pH = 7.4): 2.9109814
• Log P: 2.9131925
• 摩尔折射率: 132.3019 cm^3
• 极化性: 50.024616 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 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