(2R,6R)-4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 829218
• 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)c3[nH]nc(c3C)CC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-3-14-11(2)16(21-20-14)17(23)22-8-13-12-6-4-5-7-15(12)26-10-19(13,9-22)18(24)25/h4-7,13H,3,8-10H2,1-2H3,(H,20,21)(H,24,25)/t13-,19-/m1/s1
• InChIKey: YNMORRDPPWFBHZ-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7143104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03541256
• LogD (pH = 7.4): -1.5439318
• Log P: 1.6444054
• 摩尔折射率: 95.4254 cm^3
• 极化性: 35.77666 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3