2-{2-[(7R,9R)-8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl]phenoxy}acetic acid amine

• ChemBase编号: 187662
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: [C@H]1(O[C@H]2C(C3=CCCCC13)CCCC2)c1c(OCC(=O)O)cccc1.N
• Canonical SMILES: OC(=O)COc1ccccc1[C@@H]1O[C@@H]2CCCCC2C2=CCCCC12.N
• InChI: InChI=1S/C21H26O4.H3N/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21;/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23);1H3/t15?,16?,19-,21-;/m1./s1
• InChIKey: DVZFKKLKHKAVAS-VIMVDCEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(7R,9R)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]phenoxy}acetic acid amine
• IUPAC传统名: 2-[(7R,9R)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]phenoxyacetic acid amine

登记号

• PubChem SID: 164243572
• PubChem CID: 52993532

理论计算性质

• Acid pKa: 3.686013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2238858
• LogD (pH = 7.4): 0.7251503
• Log P: 4.036205
• 摩尔折射率: 95.4683 cm^3
• 极化性: 37.39774 Å^3
• 极化表面积: 55.76 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

• 成盐信息: NH3
• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds