(2R,6R)-10-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 352873
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1csc(n1)C)C(=O)O
• InChI: InChI=1S/C18H20N2O4S/c1-11-19-12(8-25-11)6-20-7-14-13-4-3-5-15(23-2)16(13)24-10-18(14,9-20)17(21)22/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: SZQRGUAPELLJMY-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[(2-methyl-1,3-thiazol-4-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)-10-methoxy-4-[(2-methyl-1,3-thiazol-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*)-6-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2805724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1754657
• LogD (pH = 7.4): -1.2585932
• Log P: -1.1766635
• 摩尔折射率: 92.8619 cm^3
• 极化性: 36.17827 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: 2.06
• LOG S: -5.66
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4