(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid; (2S,5R)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine

• ChemBase编号: 159685
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: C1[C@H](NC[C@@H](N1CC=C)C)C.C1[C@@H](C([C@](C1)(C)C(=O)O)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O.C=CCN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C10H16O4.C9H18N2/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;1-4-5-11-7-8(2)10-6-9(11)3/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);4,8-10H,1,5-7H2,2-3H3/t6-,10+;8-,9+/m11/s1
• InChIKey: GAUKCWXJAQLUCN-SLZMFKEQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid; (2S,5R)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• IUPAC传统名: (1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid; (2S,5R)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
• 别名: (+)-(2S,5R)-1-Allyl-2,5-dimethylpiperazine, (+)-Camphoric Acid Salt

登记号

• CAS号: 186094-00-8
• PubChem SID: 162253820
• PubChem CID: 12017825

理论计算性质

• Acid pKa: 4.06621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4023106
• LogD (pH = 7.4): -3.8919137
• Log P: 1.8114128
• 摩尔折射率: 49.0095 cm^3
• 极化性: 19.531307 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Ethanol; Methanol
• 外观: White Crystalline Solid