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

• ChemBase编号: 735118
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)CCCn1ccnc1C)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-14-21-6-9-23(14)8-3-7-22-11-17-16-5-4-15(26-2)10-18(16)27-13-20(17,12-22)19(24)25/h4-6,9-10,17H,3,7-8,11-13H2,1-2H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: WIXLTRYCMUBLOC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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-(2-methylimidazol-1-yl)propyl]-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-(2-methyl-1H-imidazol-1-yl)propyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9004793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6149743
• LogD (pH = 7.4): -1.7571126
• Log P: -1.673327
• 摩尔折射率: 100.369 cm^3
• 极化性: 38.792747 Å^3
• 极化表面积: 76.82 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: 1.83
• LOG S: -5.54
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6