(2R,6R)-4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 506715
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(n(nc3)CC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-3-22-12(2)14(8-20-22)17(23)21-9-15-13-6-4-5-7-16(13)26-11-19(15,10-21)18(24)25/h4-8,15H,3,9-11H2,1-2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: GIDRPHHNPSZXHE-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-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-ethyl-5-methylpyrazole-4-carbonyl)-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-5-methyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6843014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6435223
• LogD (pH = 7.4): -2.1386476
• Log P: 1.1748427
• 摩尔折射率: 106.4026 cm^3
• 极化性: 35.773357 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3