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

• ChemBase编号: 548492
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCCCOC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCCCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H25NO5/c1-24-10-6-2-3-9-17(21)20-11-15-14-7-4-5-8-16(14)25-13-19(15,12-20)18(22)23/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: TVOPGJJXFQHBFY-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0670924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13193862
• LogD (pH = 7.4): -1.5422081
• Log P: 1.5771288
• 摩尔折射率: 92.0402 cm^3
• 极化性: 35.936832 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 2.27
• LOG S: -3.67
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7