(2R,6R)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 696968
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1onc(c1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C18H18N2O5/c1-11-6-12(25-19-11)7-16(21)20-8-14-13-4-2-3-5-15(13)24-10-18(14,9-20)17(22)23/h2-6,14H,7-10H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: INXNFEBZMOEVKH-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0084114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9149509
• LogD (pH = 7.4): -2.5676694
• Log P: 0.5866955
• 摩尔折射率: 87.5633 cm^3
• 极化性: 33.431156 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.01
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3