2-cyano-N'-[(1E)-(4-methoxy-3-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]acetohydrazide; acetic acid

• ChemBase编号: 191578
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: n12c(C3CN(Cc4c(ccc(c4)/C=N/NC(=O)CC#N)OC)C[C@H](C2)C3)cccc1=O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.N#CCC(=O)N/N=C/c1ccc(c(c1)CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C23H25N5O3.C2H4O2/c1-31-21-6-5-16(11-25-26-22(29)7-8-24)9-19(21)15-27-12-17-10-18(14-27)20-3-2-4-23(30)28(20)13-17;1-2(3)4/h2-6,9,11,17-18H,7,10,12-15H2,1H3,(H,26,29);1H3,(H,3,4)/b25-11+
• InChIKey: PGGYMFLQFBTMKX-ZRASAZTRSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N'-[(1E)-(4-methoxy-3-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]acetohydrazide; acetic acid
• IUPAC传统名: 2-cyano-N'-[(1E)-(4-methoxy-3-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]acetohydrazide; acetic acid

登记号

• PubChem SID: 164247488
• PubChem CID: 52993721

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1325603
• LogD (pH = 7.4): -0.5153815
• Log P: -0.2541356
• 摩尔折射率: 120.1292 cm^3
• 极化性: 44.154846 Å^3
• 极化表面积: 98.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.7570457

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds