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

• ChemBase编号: 438360
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H23NO4/c24-19(16-7-2-1-3-8-16)10-6-12-23-13-18-17-9-4-5-11-20(17)27-15-22(18,14-23)21(25)26/h1-5,7-9,11,18H,6,10,12-15H2,(H,25,26)/t18-,22-/m1/s1
• InChIKey: QCCKTIPQFMETCF-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9756136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1364281
• LogD (pH = 7.4): 0.1273068
• Log P: 0.13687874
• 摩尔折射率: 102.0153 cm^3
• 极化性: 39.644215 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.85
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6