(2R,6R)-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 429884
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(cnc1)CCOC)C(=O)O
• Canonical SMILES: COCCn1cncc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-25-7-6-22-13-20-8-14(22)9-21-10-16-15-4-2-3-5-17(15)26-12-19(16,11-21)18(23)24/h2-5,8,13,16H,6-7,9-12H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: DDYVBXZDOSBBCI-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9847145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0298903
• LogD (pH = 7.4): -1.8019679
• Log P: -1.7996858
• 摩尔折射率: 96.0443 cm^3
• 极化性: 37.045616 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.5
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6