(2R,6R)-4-(1H-imidazol-4-ylmethyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 794462
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1c[nH]cn1)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-23-14-4-2-3-12-13-7-20(6-11-5-18-10-19-11)8-17(13,16(21)22)9-24-15(12)14/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H,21,22)/t13-,17-/m1/s1
• InChIKey: QYYXTPPCHQZLKD-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1H-imidazol-4-ylmethyl)-10-methoxy-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-(1H-imidazol-4-ylmethyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(1H-imidazol-4-ylmethyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.842134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9642496
• LogD (pH = 7.4): -2.015862
• Log P: -1.9556502
• 摩尔折射率: 86.1676 cm^3
• 极化性: 33.442142 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 0.8
• LOG S: -4.36
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4