[(2S,6S)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 392026
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1ncnc2c1cc[nH]2)cccc3
• InChI: InChI=1S/C18H18N4O2/c23-9-18-8-22(17-13-5-6-19-16(13)20-11-21-17)7-14(18)12-3-1-2-4-15(12)24-10-18/h1-6,11,14,23H,7-10H2,(H,19,20,21)/t14-,18-/m1/s1
• InChIKey: LNBLBHNEBZASCN-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-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-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.5458555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16971451
• LogD (pH = 7.4): 1.4731469
• Log P: 1.6653724
• 摩尔折射率: 91.2321 cm^3
• 极化性: 34.623737 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.08
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 2