(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(2-phenylethyl)carbamoyl]butanoate

• ChemBase编号: 194286
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N12[C@@H]([C@H](COC(=O)CCCC(=O)NCCc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(NCCc1ccccc1)CCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H34N2O3/c26-22(24-15-14-19-8-2-1-3-9-19)12-6-13-23(27)28-18-20-10-7-17-25-16-5-4-11-21(20)25/h1-3,8-9,20-21H,4-7,10-18H2,(H,24,26)/t20-,21+/m0/s1
• InChIKey: LHXXHIFSPFJUIS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(2-phenylethyl)carbamoyl]butanoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[(2-phenylethyl)carbamoyl]butanoate

登记号

• PubChem SID: 164250196
• PubChem CID: 11874692

理论计算性质

• Acid pKa: 15.668452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25902662
• LogD (pH = 7.4): 1.1793394
• Log P: 3.0609443
• 摩尔折射率: 110.9761 cm^3
• 极化性: 43.67639 Å^3
• 极化表面积: 58.64 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