1-{6-methyl-3-[4-(propan-2-yloxy)phenyl]heptyl}pyrrolidine; oxalic acid

• ChemBase编号: 214075
• 分子式: C23H37NO5
• 平均质量: 407.54358
• 单一同位素质量: 407.26717329
• SMILES: C(=O)(C(=O)O)O.N1(CCC(c2ccc(OC(C)C)cc2)CCC(C)C)CCCC1
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(c1ccc(cc1)OC(C)C)CCN1CCCC1)C
• InChI: InChI=1S/C21H35NO.C2H2O4/c1-17(2)7-8-20(13-16-22-14-5-6-15-22)19-9-11-21(12-10-19)23-18(3)4;3-1(4)2(5)6/h9-12,17-18,20H,5-8,13-16H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: KKAORBKCNJBNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-3-[4-(propan-2-yloxy)phenyl]heptyl}pyrrolidine; oxalic acid
• IUPAC传统名: 1-[3-(4-isopropoxyphenyl)-6-methylheptyl]pyrrolidine; oxalic acid

登记号

• PubChem SID: 164269985
• PubChem CID: 44667916

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1314664
• LogD (pH = 7.4): 3.1490877
• Log P: 5.577126
• 摩尔折射率: 100.0285 cm^3
• 极化性: 39.40563 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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