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

• ChemBase编号: 448873
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@@]12([C@H](CN(c3nc(nc(c3)CCC)C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C20H25N3O2/c1-3-6-15-9-19(22-14(2)21-15)23-10-17-16-7-4-5-8-18(16)25-13-20(17,11-23)12-24/h4-5,7-9,17,24H,3,6,10-13H2,1-2H3/t17-,20-/m1/s1
• InChIKey: RHQPICSACVKQJD-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(2-methyl-6-propylpyrimidin-4-yl)-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-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(2-methyl-6-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8856661
• LogD (pH = 7.4): 3.0855093
• Log P: 3.1826725
• 摩尔折射率: 98.6368 cm^3
• 极化性: 37.2877 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.27
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4