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

• ChemBase编号: 788957
• 分子式: C14H17NO6S
• 平均质量: 327.35288
• 单一同位素质量: 327.07765827
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(S(=O)(=O)C)C1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H17NO6S/c1-20-11-5-3-4-9-10-6-15(22(2,18)19)7-14(10,13(16)17)8-21-12(9)11/h3-5,10H,6-8H2,1-2H3,(H,16,17)/t10-,14-/m1/s1
• InChIKey: ZAGZPPPANTXYPV-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4879308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3294683
• LogD (pH = 7.4): -3.7051482
• Log P: -0.32619345
• 摩尔折射率: 76.9946 cm^3
• 极化性: 30.932234 Å^3
• 极化表面积: 93.14 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: 1.43
• LOG S: -2.41
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 2