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

• ChemBase编号: 738535
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(nc3)C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-11-14(7-20-12(2)21-11)17(23)22-8-15-13-5-3-4-6-16(13)26-10-19(15,9-22)18(24)25/h3-7,15H,8-10H2,1-2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: LTJIFXQIPOOOJG-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4922056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0687467
• LogD (pH = 7.4): -2.4554133
• Log P: 0.7588416
• 摩尔折射率: 93.4811 cm^3
• 极化性: 35.338776 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 2