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

• ChemBase编号: 474703
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1c(ncc1)CC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-2-17-21-8-10-22(17)9-7-18(24)23-11-15-14-5-3-4-6-16(14)27-13-20(15,12-23)19(25)26/h3-6,8,10,15H,2,7,9,11-13H2,1H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: HXXAVYLAFGFVFK-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7900064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12606741
• LogD (pH = 7.4): -0.51960087
• Log P: -0.14698134
• 摩尔折射率: 98.0478 cm^3
• 极化性: 37.89358 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5