(2R,6R)-11-methoxy-4-(3-methoxypropyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 822752
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C17H23NO5/c1-21-7-3-6-18-9-14-13-5-4-12(22-2)8-15(13)23-11-17(14,10-18)16(19)20/h4-5,8,14H,3,6-7,9-11H2,1-2H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: LSHKEJWGQMWRLG-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0824063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7671089
• LogD (pH = 7.4): -1.767981
• Log P: -1.7662305
• 摩尔折射率: 85.0313 cm^3
• 极化性: 33.243782 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.21
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6