methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate

• ChemBase编号: 306231
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1ccc2c(c1)[C@@]1(C(=O)N2)CCN2[C@H]1C[C@@H]([C@H](C2)CC)/C(=C\OC)/C(=O)OC
• Canonical SMILES: CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=O)Nc2c1cccc2)/C(=O)OC
• InChI: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
• InChIKey: DAXYUDFNWXHGBE-VKCGGMIFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate
• IUPAC传统名: methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-3',5',6',7',8',8'a-hexahydro-1H,2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate
• 别名: Isorhynchophylline

登记号

• CAS号: 6859-01-4

理论计算性质

• Acid pKa: 13.167024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.883618
• LogD (pH = 7.4): -0.48811
• Log P: 2.609464
• 摩尔折射率: 108.006 cm^3
• 极化性: 41.54721 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder