[(2S,6S)-4-[(dimethyl-1H-1,2,4-triazol-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: 627564
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(nn1C)C)CN1C[C@@]2([C@@H](c3c(OC2)cc(cc3)OC)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1nc(nn1C)C)ccc(c3)OC
• InChI: InChI=1S/C18H24N4O3/c1-12-19-17(21(2)20-12)8-22-7-15-14-5-4-13(24-3)6-16(14)25-11-18(15,9-22)10-23/h4-6,15,23H,7-11H2,1-3H3/t15-,18-/m1/s1
• InChIKey: PDSIAHGRTXBCEQ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(dimethyl-1H-1,2,4-triazol-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-[(dimethyl-1,2,4-triazol-3-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-[(1,3-dimethyl-1H-1,2,4-triazol-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): -0.69556856
• LogD (pH = 7.4): 0.5208523
• Log P: 0.6166723
• 摩尔折射率: 105.8214 cm^3
• 极化性: 36.08802 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.34
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4