[(2S,6S)-4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 644786
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(nc(on1)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO)c1occc1
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1onc(n1)c1ccco1)ccc(c3)OC
• InChI: InChI=1S/C20H21N3O5/c1-25-13-4-5-14-15-8-23(10-20(15,11-24)12-27-17(14)7-13)9-18-21-19(22-28-18)16-3-2-6-26-16/h2-7,15,24H,8-12H2,1H3/t15-,20-/m1/s1
• InChIKey: ZMPAOSLEHLJIIE-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.080793716
• LogD (pH = 7.4): 1.4183732
• Log P: 1.6360883
• 摩尔折射率: 111.5376 cm^3
• 极化性: 38.933662 Å^3
• 极化表面积: 93.99 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: 8
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.85
• 极化表面积: 93.99 Å^2
• 可自由旋转的化学键: 5