(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoate

• ChemBase编号: 194156
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N12[C@@H]([C@H](COC(=O)CCCC(=O)NCc3ccc(cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H34N2O4/c1-28-20-12-10-18(11-13-20)16-24-22(26)8-4-9-23(27)29-17-19-6-5-15-25-14-3-2-7-21(19)25/h10-13,19,21H,2-9,14-17H2,1H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: QRWUGCNJJASTRA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoate

登记号

• PubChem SID: 164250066
• PubChem CID: 11874676

理论计算性质

• Acid pKa: 15.269352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7053589
• LogD (pH = 7.4): 0.733007
• Log P: 2.6146119
• 摩尔折射率: 112.6843 cm^3
• 极化性: 44.352066 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds