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

• ChemBase编号: 514577
• 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)Cc1ncsc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cscn1)C(=O)O
• InChI: InChI=1S/C17H18N2O4S/c1-22-12-2-3-13-14-6-19(5-11-7-24-10-18-11)8-17(14,16(20)21)9-23-15(13)4-12/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: OKTCNPWJIMXMRU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(1,3-thiazol-4-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-4-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-4-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.112828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3009881
• LogD (pH = 7.4): -1.3995728
• Log P: -1.3031416
• 摩尔折射率: 88.4212 cm^3
• 极化性: 34.42428 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: 1.37
• LOG S: -4.97
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4