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

• ChemBase编号: 556813
• 分子式: C18H17ClN2O5
• 平均质量: 376.79098
• 单一同位素质量: 376.08259933
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1cc(no1)Cl)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H17ClN2O5/c19-15-7-11(26-20-15)5-6-16(22)21-8-13-12-3-1-2-4-14(12)25-10-18(13,9-21)17(23)24/h1-4,7,13H,5-6,8-10H2,(H,23,24)/t13-,18-/m1/s1
• InChIKey: AQVOSKWPKUPLNE-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.022384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.080201566
• LogD (pH = 7.4): -1.5778842
• Log P: 1.5682083
• 摩尔折射率: 93.5929 cm^3
• 极化性: 35.52879 Å^3
• 极化表面积: 92.87 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: 2.19
• LOG S: -3.82
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4