(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

• ChemBase编号: 199560
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H24N2O4/c24-19-10-11-20(25)23(19)17-8-6-15(7-9-17)21(26)27-14-16-4-3-13-22-12-2-1-5-18(16)22/h6-11,16,18H,1-5,12-14H2/t16-,18+/m0/s1
• InChIKey: SCDFNTOMPXCXDU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-(2,5-dioxopyrrol-1-yl)benzoate

登记号

• PubChem SID: 164255470
• PubChem CID: 11875245

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6292762
• LogD (pH = 7.4): 0.81340975
• Log P: 2.6883054
• 摩尔折射率: 102.0335 cm^3
• 极化性: 39.061275 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds