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

• ChemBase编号: 752769
• 分子式: C16H21NO6S
• 平均质量: 355.40604
• 单一同位素质量: 355.1089584
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C(C)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)S(=O)(=O)C(C)C)C(=O)O
• InChI: InChI=1S/C16H21NO6S/c1-10(2)24(20,21)17-7-13-12-5-4-11(22-3)6-14(12)23-9-16(13,8-17)15(18)19/h4-6,10,13H,7-9H2,1-3H3,(H,18,19)/t13-,16-/m1/s1
• InChIKey: LXEKEOXGUNYLGP-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(propane-2-sulfonyl)-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)-11-methoxy-4-(propane-2-sulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(isopropylsulfonyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.629511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.115313
• LogD (pH = 7.4): -2.5809443
• Log P: 0.75156796
• 摩尔折射率: 86.4096 cm^3
• 极化性: 34.578255 Å^3
• 极化表面积: 93.14 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.35
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 3