(3S)-4-methoxy-1-methyl-4-phenylspiro[2.2]pentane-1-carboxylic acid

• ChemBase编号: 182832
• 分子式: C14H16O3
• 平均质量: 232.27504
• 单一同位素质量: 232.10994437
• SMILES: [C@]12(C(C1)(C(=O)O)C)C(C2)(c1ccccc1)OC
• Canonical SMILES: COC1(C[C@@]21CC2(C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-12(11(15)16)8-13(12)9-14(13,17-2)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)/t12?,13-,14?/m0/s1
• InChIKey: NEWSMEZTKJNJKD-MOKVOYLWSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-methoxy-1-methyl-4-phenylspiro[2.2]pentane-1-carboxylic acid
• IUPAC传统名: (3S)-4-methoxy-1-methyl-4-phenylspiro[2.2]pentane-1-carboxylic acid

登记号

• PubChem SID: 164238742
• PubChem CID: 16395547

理论计算性质

• Acid pKa: 4.3772254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1437273
• LogD (pH = 7.4): -0.6090916
• Log P: 2.2963624
• 摩尔折射率: 62.5343 cm^3
• 极化性: 24.804483 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 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