(2R,6R)-10-methoxy-4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 527433
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1nc(on1)C(C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1noc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-11(2)17-20-15(21-27-17)8-22-7-13-12-5-4-6-14(25-3)16(12)26-10-19(13,9-22)18(23)24/h4-6,11,13H,7-10H2,1-3H3,(H,23,24)/t13-,19-/m1/s1
• InChIKey: XTEJUUXLOZNZKK-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-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-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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*)-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.47
• LOG S: -6.1
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8

JChem

• LogD (pH = 5.5): -0.4022295
• LogD (pH = 7.4): -0.8654468
• Log P: -0.39367878
• 摩尔折射率: 97.5039 cm^3
• 极化性: 37.22374 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.0111842
• 质子受体: 7
• 质子供体: 1