(2R,6R)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 697232
• 分子式: C16H17N3O5S
• 平均质量: 363.38828
• 单一同位素质量: 363.08889166
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H17N3O5S/c1-18-7-14(17-10-18)25(22,23)19-6-12-11-4-2-3-5-13(11)24-9-16(12,8-19)15(20)21/h2-5,7,10,12H,6,8-9H2,1H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: JRUWGZXIXLKSFZ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(1-methylimidazol-4-ylsulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.545838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4425197
• LogD (pH = 7.4): -2.7570827
• Log P: 0.2908235
• 摩尔折射率: 88.8454 cm^3
• 极化性: 34.700577 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.34
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2