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

• ChemBase编号: 572684
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-3-8-18-21-9-14(22-18)10-23-11-16-15-6-4-5-7-17(15)26-13-20(16,12-23)19(24)25/h4-7,9,16H,2-3,8,10-13H2,1H3,(H,21,22)(H,24,25)/t16-,20-/m1/s1
• InChIKey: DYCCFYBKBICFMW-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(2-butyl-1H-imidazol-4-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-butyl-1H-imidazol-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-[(2-butyl-1H-imidazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9840953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20828094
• LogD (pH = 7.4): -0.19609642
• Log P: -0.17845751
• 摩尔折射率: 97.974 cm^3
• 极化性: 38.17367 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.88
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6