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

• ChemBase编号: 663063
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(c2nc(cc(n2)C)C)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1nc(C)cc(n1)C)ccc(c3)OC
• InChI: InChI=1S/C19H23N3O3/c1-12-6-13(2)21-18(20-12)22-8-16-15-5-4-14(24-3)7-17(15)25-11-19(16,9-22)10-23/h4-7,16,23H,8-11H2,1-3H3/t16-,19-/m1/s1
• InChIKey: QTJUGVDHIFDZGT-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(4,6-dimethylpyrimidin-2-yl)-11-methoxy-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-(4,6-dimethylpyrimidin-2-yl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4,6-dimethylpyrimidin-2-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• 极化性: 36.139027 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.97719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2742044
• LogD (pH = 7.4): 1.3868965
• Log P: 1.3885459
• 摩尔折射率: 95.4717 cm^3

Provided by Chembridge

• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.3