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

• ChemBase编号: 504024
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)c3n[nH]c4c3CCC4)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1n[nH]c2c1CCC2)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-27-11-5-6-12-14-8-23(9-20(14,19(25)26)10-28-16(12)7-11)18(24)17-13-3-2-4-15(13)21-22-17/h5-7,14H,2-4,8-10H2,1H3,(H,21,22)(H,25,26)/t14-,20-/m1/s1
• InChIKey: PTLXLTAKQLLHII-JLTOFOAXSA-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}-11-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-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-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: 3.6533787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34948465
• LogD (pH = 7.4): -1.8290583
• Log P: 1.4947557
• 摩尔折射率: 100.2922 cm^3
• 极化性: 37.612392 Å^3
• 极化表面积: 104.75 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.88
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 3