N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-phenyloxane-4-carboxamide

• ChemBase编号: 226628
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N2O2/c25-21(22(11-15-26-16-12-22)19-8-2-1-3-9-19)23-17-18-7-6-14-24-13-5-4-10-20(18)24/h1-3,8-9,18,20H,4-7,10-17H2,(H,23,25)/t18-,20+/m0/s1
• InChIKey: KGFQTAPPTJLANN-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-phenyloxane-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-phenyloxane-4-carboxamide

登记号

• PubChem SID: 164282538
• PubChem CID: 71753786

理论计算性质

• Acid pKa: 15.859838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62991804
• LogD (pH = 7.4): 0.6896661
• Log P: 2.7433085
• 摩尔折射率: 104.6918 cm^3
• 极化性: 41.036137 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 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