(2R,6R)-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 418936
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@]12([C@H](CN(c3c(c(nc(n3)C)C)CC)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)c1nc(C)nc(c1CC)C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-5-15-12(2)22-13(3)23-19(15)24-9-17-16-7-6-14(27-4)8-18(16)28-11-21(17,10-24)20(25)26/h6-8,17H,5,9-11H2,1-4H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: BBROCYUSWQHWND-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-11-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-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-11-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-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.775808
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7344248
• LogD (pH = 7.4): 0.15483163
• Log P: 0.7504468
• 摩尔折射率: 105.4568 cm^3
• 极化性: 39.731293 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.25
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4