methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-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: 304291
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1c(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
• Canonical SMILES: COc1ccc2c(c1)NC(=O)[C@]12CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC
• InChI: InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1
• InChIKey: SRKHGHLMEDVZRX-IHGKUHQXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'S,3S,4'aS,5'aS,10'aS)-6-methoxy-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)-6-methoxy-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: Caboxine A

登记号

• CAS号: 53851-13-1

理论计算性质

• Acid pKa: 12.862302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9438357
• LogD (pH = 7.4): -1.4908578
• Log P: 1.5472542
• 摩尔折射率: 107.8556 cm^3
• 极化性: 41.518932 Å^3
• 极化表面积: 77.1 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