3-(2-ethyl-1H-imidazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propan-1-one

• ChemBase编号: 862754
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@]12([C@H](CN(C(=O)CCn3c(ncc3)CC)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCn1ccnc1CC)cccc3
• InChI: InChI=1S/C20H25N3O3/c1-2-18-21-8-10-22(18)9-7-19(25)23-11-16-15-5-3-4-6-17(15)26-14-20(16,12-23)13-24/h3-6,8,10,16,24H,2,7,9,11-14H2,1H3/t16-,20-/m1/s1
• InChIKey: PHSQUCWSBUWAOM-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propan-1-one
• 别名: [(3aS*,9bS*)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28958562
• LogD (pH = 7.4): 0.5074294
• Log P: 0.7043694
• 摩尔折射率: 98.1053 cm^3
• 极化性: 37.96993 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5