(2R,6R)-4-(6-hydroxyhexyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 724670
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)CCCCCCO)C(=O)O
• Canonical SMILES: OCCCCCCN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-24-16-8-6-7-14-15-11-20(9-4-2-3-5-10-21)12-19(15,18(22)23)13-25-17(14)16/h6-8,15,21H,2-5,9-13H2,1H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: WFRKYGKYCWZSKO-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(6-hydroxyhexyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(6-hydroxyhexyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(6-hydroxyhexyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.165117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0040009
• LogD (pH = 7.4): -1.004363
• Log P: -1.0029197
• 摩尔折射率: 94.1267 cm^3
• 极化性: 36.84406 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.8
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8