(2R,6R)-4-(isoquinoline-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 581614
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: [C@@]12([C@H](CN(C(=O)c3c4c(cncc4)ccc3)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc2c1ccnc2)cccc3
• InChI: InChI=1S/C22H18N2O4/c25-20(16-6-3-4-14-10-23-9-8-15(14)16)24-11-18-17-5-1-2-7-19(17)28-13-22(18,12-24)21(26)27/h1-10,18H,11-13H2,(H,26,27)/t18-,22-/m1/s1
• InChIKey: ZEGFTFIMFVDRAG-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(isoquinoline-5-carbonyl)-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-(isoquinoline-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(isoquinolin-5-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6612978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3452515
• LogD (pH = 7.4): -1.2498635
• Log P: 1.3244295
• 摩尔折射率: 101.8942 cm^3
• 极化性: 40.141068 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2