methyl (1'S,3S,4'aS,5'aS,10'aS)-5,6-dimethoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

• ChemBase编号: 304281
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: c1(c(cc2c(c1)[C@@]1(C(=O)N2)CCN2[C@H]1C[C@H]1[C@@H](C2)[C@@H](OC=C1C(=O)OC)C)OC)OC
• Canonical SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cc(OC)c(c1)OC)C
• InChI: InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23-/m0/s1
• InChIKey: QIZNWMMOECVGAP-XRWSZIPKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'S,3S,4'aS,5'aS,10'aS)-5,6-dimethoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
• IUPAC传统名: methyl (1'S,3S,4'aS,5'aS,10'aS)-5,6-dimethoxy-1'-methyl-2-oxo-1',4'a,5',5'a,7',8',10',10'a-octahydro-1H-spiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
• 别名: Isocarapanaubine

登记号

• CAS号: 17391-09-2

理论计算性质

• Acid pKa: 13.2587185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0924447
• LogD (pH = 7.4): -1.4473495
• Log P: 1.3895829
• 摩尔折射率: 114.3188 cm^3
• 极化性: 44.058193 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil