[(3S,7S)-5-(2-methyl-5-propylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 863063
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2nc(ncc2CCC)C)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-6-17-10-22-15(2)23-20(17)24-11-18-12-26-19-8-5-4-7-16(19)9-21(18,13-24)14-25/h4-5,7-8,10,18,25H,3,6,9,11-14H2,1-2H3/t18-,21-/m0/s1
• InChIKey: SALZHSTXTZDSSE-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(2-methyl-5-propylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(2-methyl-5-propylpyrimidin-4-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-(2-methyl-5-propylpyrimidin-4-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9214182
• LogD (pH = 7.4): 3.5533586
• Log P: 3.572638
• 摩尔折射率: 103.7168 cm^3
• 极化性: 39.13209 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: 3.4
• LOG S: -4.68
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4