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

• ChemBase编号: 392065
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(cnc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cncn1C1CCCCC1)cccc3
• InChI: InChI=1S/C22H27N3O3/c26-21(27)22-13-24(12-19(22)18-8-4-5-9-20(18)28-14-22)11-17-10-23-15-25(17)16-6-2-1-3-7-16/h4-5,8-10,15-16,19H,1-3,6-7,11-14H2,(H,26,27)/t19-,22-/m1/s1
• InChIKey: DJBMSRKMKFXDNY-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1-cyclohexyl-1H-imidazol-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-[(3-cyclohexylimidazol-4-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-[(1-cyclohexyl-1H-imidazol-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: 3.0194955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21323958
• LogD (pH = 7.4): 0.0151661
• Log P: 0.014965333
• 摩尔折射率: 106.015 cm^3
• 极化性: 41.12362 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.61
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4