methyl (1R,12S,19R)-12-[(1S)-1-(acetyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

• ChemBase编号: 304705
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)[C@H](C)OC(=O)C)C(=O)OC)N2)OC
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=CCN2CC4)[C@@H](OC(=O)C)C)ccc(c3)OC
• InChI: InChI=1S/C24H28N2O5/c1-14(31-15(2)27)23-8-5-10-26-11-9-24(22(23)26)18-7-6-16(29-3)12-19(18)25-20(24)17(13-23)21(28)30-4/h5-8,12,14,22,25H,9-11,13H2,1-4H3/t14-,22-,23-,24-/m0/s1
• InChIKey: KOBBJYSJVBQNKE-PFPQXOPDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,12S,19R)-12-[(1S)-1-(acetyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• IUPAC传统名: methyl (1R,12S,19R)-12-[(1S)-1-(acetyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• 别名: 19(S)-Acetoxy-11-methoxytabersonine

登记号

• CAS号: N

理论计算性质

• Acid pKa: 13.586616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4864056
• LogD (pH = 7.4): 0.20847203
• Log P: 1.5625068
• 摩尔折射率: 118.455 cm^3
• 极化性: 44.960506 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.0