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

• ChemBase编号: 446728
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C(=O)CCn2c(ncc2)CC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCn1ccnc1CC)ccc(c3)OC
• InChI: InChI=1S/C21H27N3O4/c1-3-19-22-7-9-23(19)8-6-20(26)24-11-17-16-5-4-15(27-2)10-18(16)28-14-21(17,12-24)13-25/h4-5,7,9-10,17,25H,3,6,8,11-14H2,1-2H3/t17-,21-/m1/s1
• InChIKey: AOQUEBNZJQKXNX-DYESRHJHSA-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)-11-methoxy-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)-11-methoxy-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]-7-methoxy-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44725686
• LogD (pH = 7.4): 0.34975815
• Log P: 0.54669815
• 摩尔折射率: 104.5685 cm^3
• 极化性: 40.502357 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 1.29
• LOG S: -3.11
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6