(2R,6R)-4-(pyridin-3-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 584909
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cccnc1)cccc3
• InChI: InChI=1S/C18H18N2O3/c21-17(22)18-11-20(9-13-4-3-7-19-8-13)10-15(18)14-5-1-2-6-16(14)23-12-18/h1-8,15H,9-12H2,(H,21,22)/t15-,18-/m1/s1
• InChIKey: GFUFOBYQHMMPEQ-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2354062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1160297
• LogD (pH = 7.4): -1.119394
• Log P: -1.1147902
• 摩尔折射率: 85.1149 cm^3
• 极化性: 33.167313 Å^3
• 极化表面积: 62.66 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: 1.86
• LOG S: -3.82
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3