methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

• ChemBase编号: 304121
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1cc(c2c(c1)[C@@]13C(=C([C@H]4C[C@@H]1N(C[C@H]4[C@H](C)O)CC3)C(=O)OC)N2)O
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3O
• InChI: InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1
• InChIKey: GNCUCBQZLQLSOF-IGWMUPSQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2,4,6,9-tetraene-10-carboxylate
• IUPAC传统名: methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2,4,6,9-tetraene-10-carboxylate
• 别名: Scholaricine

登记号

• CAS号: 99694-90-3

理论计算性质

• Acid pKa: 9.994682
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.868399
• LogD (pH = 7.4): -1.6340451
• Log P: -0.036639806
• 摩尔折射率: 99.4633 cm^3
• 极化性: 37.619637 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder