(2R,6R)-4-[2-(ethanesulfonyl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 825159
• 分子式: C16H19NO6S
• 平均质量: 353.39016
• 单一同位素质量: 353.09330833
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CS(=O)(=O)CC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H19NO6S/c1-2-24(21,22)8-14(18)17-7-12-11-5-3-4-6-13(11)23-10-16(12,9-17)15(19)20/h3-6,12H,2,7-10H2,1H3,(H,19,20)/t12-,16-/m1/s1
• InChIKey: UKOAICLPUFSGRM-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.669285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1265137
• LogD (pH = 7.4): -3.6461833
• Log P: -0.2976389
• 摩尔折射率: 85.3209 cm^3
• 极化性: 33.987762 Å^3
• 极化表面积: 100.98 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: 1.1
• LOG S: -3.77
• 极化表面积: 100.98 Å^2
• 可自由旋转的化学键: 4