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

• ChemBase编号: 405321
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [C@@]12([C@H](CN(C(=O)c3n[nH]c4c3CCC4)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1n[nH]c2c1CCC2)cccc3
• InChI: InChI=1S/C19H19N3O4/c23-17(16-12-5-3-6-14(12)20-21-16)22-8-13-11-4-1-2-7-15(11)26-10-19(13,9-22)18(24)25/h1-2,4,7,13H,3,5-6,8-10H2,(H,20,21)(H,24,25)/t13-,19-/m1/s1
• InChIKey: VKIICHKOKOPREZ-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-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-{1H,4H,5H,6H-cyclopenta[c]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-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7649171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08398436
• LogD (pH = 7.4): -1.6258616
• Log P: 1.652427
• 摩尔折射率: 93.829 cm^3
• 极化性: 35.06467 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2