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

• ChemBase编号: 762515
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H23NO5/c1-24-15-8-4-7-13-14-9-20(17(21)12-5-2-3-6-12)10-19(14,18(22)23)11-25-16(13)15/h4,7-8,12,14H,2-3,5-6,9-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: QUQZHEKEKVGDQO-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9683738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30781054
• LogD (pH = 7.4): -1.3292394
• Log P: 1.8477013
• 摩尔折射率: 89.9948 cm^3
• 极化性: 35.205357 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3