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

• ChemBase编号: 625147
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCCCCO)C(=O)O
• Canonical SMILES: OCCCCCCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H25NO4/c20-10-6-2-1-5-9-19-11-15-14-7-3-4-8-16(14)23-13-18(15,12-19)17(21)22/h3-4,7-8,15,20H,1-2,5-6,9-13H2,(H,21,22)/t15-,18-/m1/s1
• InChIKey: HFLZJHLPVFZGEU-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(6-hydroxyhexyl)-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)-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)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.326754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84714913
• LogD (pH = 7.4): -0.84576154
• Log P: -0.84520286
• 摩尔折射率: 87.6635 cm^3
• 极化性: 34.309307 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -5.73
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7