[(2S,6S)-4-(pyrimidin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 361566
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1ncccn1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ncccn1)cccc3
• InChI: InChI=1S/C17H19N3O2/c21-11-17-10-20(9-16-18-6-3-7-19-16)8-14(17)13-4-1-2-5-15(13)22-12-17/h1-7,14,21H,8-12H2/t14-,17-/m1/s1
• InChIKey: KTLGZKGDQJTVFI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(pyrimidin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-(pyrimidin-2-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(pyrimidin-2-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0079804
• LogD (pH = 7.4): 0.9295896
• Log P: 0.9743199
• 摩尔折射率: 83.5043 cm^3
• 极化性: 32.307972 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.45
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3