8-methoxy-3-[(E)-[(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase编号: 190218
• 分子式: C31H30N6O5
• 平均质量: 566.6071
• 单一同位素质量: 566.22776809
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/c1cc(CN3C[C@H]4c5n(c(=O)ccc5)C[C@H](C4)C3)c(cc1)OC)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/c1ccc(c(c1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C31H30N6O5/c1-41-22-7-8-24-23(12-22)28-29(33-24)30(39)37(31(40)34-28)32-13-18-6-9-26(42-2)21(10-18)17-35-14-19-11-20(16-35)25-4-3-5-27(38)36(25)15-19/h3-10,12-13,19-20,33H,11,14-17H2,1-2H3,(H,34,40)/b32-13+
• InChIKey: LFUNYVOCOLLFAW-JJKQSNDFSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[(E)-[(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]amino]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC传统名: 8-methoxy-3-[(E)-[(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]amino]-1H,5H-pyrimido[5,4-b]indole-2,4-dione

登记号

• PubChem SID: 164246128
• PubChem CID: 16397462

理论计算性质

• Acid pKa: 9.986307
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.20802544
• LogD (pH = 7.4): 1.9562285
• Log P: 2.9356751
• 摩尔折射率: 161.5432 cm^3
• 极化性: 60.03784 Å^3
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds