(2R,6R)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 643828
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(nc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cnc(nc1)C1CCCCC1)cccc3
• InChI: InChI=1S/C23H27N3O3/c27-22(28)23-14-26(13-19(23)18-8-4-5-9-20(18)29-15-23)12-16-10-24-21(25-11-16)17-6-2-1-3-7-17/h4-5,8-11,17,19H,1-3,6-7,12-15H2,(H,27,28)/t19-,23-/m1/s1
• InChIKey: IJGYASLYLRWANX-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-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-cyclohexylpyrimidin-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6595547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5066853
• LogD (pH = 7.4): 0.49187845
• Log P: 0.5065971
• 摩尔折射率: 109.7627 cm^3
• 极化性: 42.521233 Å^3
• 极化表面积: 75.55 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: 3.14
• LOG S: -6.82
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4