(2R,6R)-4-(1-ethyl-1H-pyrazole-5-carbonyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 582859
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ncc3)CC)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1ccnn1CC)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-3-22-14(7-8-20-22)17(23)21-9-13-12-5-4-6-15(26-2)16(12)27-11-19(13,10-21)18(24)25/h4-8,13H,3,9-11H2,1-2H3,(H,24,25)/t13-,19-/m1/s1
• InChIKey: SYUISQOJEJIGES-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.644985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1158283
• LogD (pH = 7.4): -2.5897653
• Log P: 0.7376113
• 摩尔折射率: 107.5936 cm^3
• 极化性: 36.567974 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.49
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4