1-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]pyrrolidine; oxalic acid

• ChemBase编号: 214422
• 分子式: C21H39NO5
• 平均质量: 385.53806
• 单一同位素质量: 385.28282335
• SMILES: C(=O)(C(=O)O)O.N1(CCC(C2CC(OCC2)(C)C)CCC(C)C)CCCC1
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCN1CCCC1)C
• InChI: InChI=1S/C19H37NO.C2H2O4/c1-16(2)7-8-17(9-13-20-11-5-6-12-20)18-10-14-21-19(3,4)15-18;3-1(4)2(5)6/h16-18H,5-15H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: DXEQQCBNRQGYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]pyrrolidine; oxalic acid
• IUPAC传统名: 1-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]pyrrolidine; oxalic acid

登记号

• PubChem SID: 164270332
• PubChem CID: 52994208

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9726757
• LogD (pH = 7.4): 1.8715783
• Log P: 4.433833
• 摩尔折射率: 92.0588 cm^3
• 极化性: 36.517277 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds