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

• ChemBase编号: 694057
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)CO
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC)C
• InChI: InChI=1S/C21H27N3O3/c1-4-5-15-9-22-14(2)23-20(15)24-10-18-17-7-6-16(26-3)8-19(17)27-13-21(18,11-24)12-25/h6-9,18,25H,4-5,10-13H2,1-3H3/t18-,21-/m1/s1
• InChIKey: XGQBSQNKZAMVSL-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(2-methyl-5-propylpyrimidin-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)-11-methoxy-4-(2-methyl-5-propylpyrimidin-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*)-7-methoxy-2-(2-methyl-5-propylpyrimidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4089675
• LogD (pH = 7.4): 3.0378
• Log P: 3.0569367
• 摩尔折射率: 105.5238 cm^3
• 极化性: 39.813046 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5