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

• ChemBase编号: 522078
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cn1c(c(nc1)C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-13(2)22(11-20-12)8-17(23)21-7-15-14-5-3-4-6-16(14)26-10-19(15,9-21)18(24)25/h3-6,11,15H,7-10H2,1-2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: WKLNJAKLMITMPW-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8543122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8384223
• LogD (pH = 7.4): -1.3268148
• Log P: -0.81782585
• 摩尔折射率: 94.022 cm^3
• 极化性: 35.98623 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3