(2R,6R)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 709210
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)Cn1nc(cc1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)Cn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-12-7-13(2)23(21-12)9-17(24)22-8-15-14-5-4-6-16(27-3)18(14)28-11-20(15,10-22)19(25)26/h4-7,15H,8-11H2,1-3H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: SWXYCZKBKRXAGV-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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-(3,5-dimethylpyrazol-1-yl)acetyl]-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-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1223564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2116301
• LogD (pH = 7.4): -2.7025814
• Log P: 0.07628153
• 摩尔折射率: 111.5371 cm^3
• 极化性: 38.521797 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: 2.34
• LOG S: -4.01
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4