(2R,6R)-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: 586159
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H18N2O3S/c1-11-18-12(8-23-11)6-19-7-14-13-4-2-3-5-15(13)22-10-17(14,9-19)16(20)21/h2-5,8,14H,6-7,9-10H2,1H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: ZEOACVUROMPRQD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-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)-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*)-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: 3.3821418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0234563
• LogD (pH = 7.4): -1.0700266
• Log P: -1.023043
• 摩尔折射率: 86.3987 cm^3
• 极化性: 33.63484 Å^3
• 极化表面积: 62.66 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: 2.24
• LOG S: -5.59
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3