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

• ChemBase编号: 186122
• 分子式: C34H40N6O4
• 平均质量: 596.7192
• 单一同位素质量: 596.31110379
• SMILES: n12c([C@@H]3CN(CC(=O)N/N=C/c4cc(c(cc4)OC)CCN4C[C@@H]5c6n(c(=O)ccc6)C[C@@H](C5)C4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CCN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)/C=N/NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C34H40N6O4/c1-44-31-9-8-23(12-26(31)10-11-37-16-24-13-27(20-37)29-4-2-6-33(42)39(29)18-24)15-35-36-32(41)22-38-17-25-14-28(21-38)30-5-3-7-34(43)40(30)19-25/h2-9,12,15,24-25,27-28H,10-11,13-14,16-22H2,1H3,(H,36,41)/b35-15+/t24?,25?,27-,28+/m1/s1
• InChIKey: LATCZGMIYPPKRN-XFWZOPQCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242032
• PubChem CID: 16396479

理论计算性质

• Acid pKa: 11.703471
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.921385
• LogD (pH = 7.4): -0.9189334
• Log P: 0.8988952
• 摩尔折射率: 175.2247 cm^3
• 极化性: 64.55369 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers 1:2
• 分类: Derivatives & analogs of Natural Compounds