N'-[(3Z)-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indol-3-ylidene]pyridine-3-carbohydrazide

• ChemBase编号: 187747
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: N1(C(=O)/C(=N\NC(=O)c2cnccc2)/c2c1cccc2)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1c2ccccc2/C(=N/NC(=O)c2cccnc2)/C1=O
• InChI: InChI=1S/C27H27N5O4/c1-17-21-14-24(36-3)23(35-2)13-18(21)10-12-31(17)16-32-22-9-5-4-8-20(22)25(27(32)34)29-30-26(33)19-7-6-11-28-15-19/h4-9,11,13-15,17H,10,12,16H2,1-3H3,(H,30,33)/b29-25-/t17-/m0/s1
• InChIKey: OQXULBLIMAUYAG-GDAZWWKNSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-1-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-indol-3-ylidene]pyridine-3-carbohydrazide
• IUPAC传统名: N'-[(3Z)-1-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-2-oxoindol-3-ylidene]pyridine-3-carbohydrazide

登记号

• PubChem SID: 164243657
• PubChem CID: 6351792

理论计算性质

• Acid pKa: 9.602223
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2541668
• LogD (pH = 7.4): 2.8506281
• Log P: 2.8696635
• 摩尔折射率: 135.1235 cm^3
• 极化性: 51.280724 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 6
• 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