(2R,6R)-11-methoxy-4-(1,3-thiazol-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 791706
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1nccs1)C(=O)O
• InChI: InChI=1S/C17H18N2O4S/c1-22-11-2-3-12-13-7-19(8-15-18-4-5-24-15)9-17(13,16(20)21)10-23-14(12)6-11/h2-6,13H,7-10H2,1H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: NAQOVQKUONYZLN-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(1,3-thiazol-2-ylmethyl)-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)-11-methoxy-4-(1,3-thiazol-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-(1,3-thiazol-2-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.096804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3140366
• LogD (pH = 7.4): -1.3862606
• Log P: -1.3153422
• 摩尔折射率: 88.2704 cm^3
• 极化性: 34.426796 Å^3
• 极化表面积: 71.89 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: 2.9
• LOG S: -6.27
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4