(3S,7S)-5-[2-(3-methylphenoxy)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 522637
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: [C@@]12(CN(C(=O)COc3cc(ccc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C22H23NO5/c1-15-5-4-7-18(9-15)27-13-20(24)23-11-17-12-28-19-8-3-2-6-16(19)10-22(17,14-23)21(25)26/h2-9,17H,10-14H2,1H3,(H,25,26)/t17-,22+/m0/s1
• InChIKey: JXWOBDQGNUBLJF-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(3-methylphenoxy)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[2-(3-methylphenoxy)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(3-methylphenoxy)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8844316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0762774
• LogD (pH = 7.4): -0.524583
• Log P: 2.696982
• 摩尔折射率: 102.5899 cm^3
• 极化性: 39.894043 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.94
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4