(2R,6R)-4-[(1-ethyl-1H-pyrazol-3-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 690367
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1nn(cc1)CC)C(=O)O
• Canonical SMILES: CCn1ccc(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-22-8-7-13(20-22)9-21-10-15-14-5-4-6-16(25-2)17(14)26-12-19(15,11-21)18(23)24/h4-8,15H,3,9-12H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: RAABSFVIZLLASB-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.8103561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1839008
• LogD (pH = 7.4): -1.2651296
• Log P: -1.1846724
• 摩尔折射率: 106.8648 cm^3
• 极化性: 37.025562 Å^3

Provided by Chembridge

• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.29