7-chloro-2-{[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 685945
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: n12c(nc(cc1=O)CN1C[C@@]3([C@@H](c4c(OC3)cccc4)C1)CO)ccc(c2)Cl
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc(=O)n2c(n1)ccc(c2)Cl)cccc3
• InChI: InChI=1S/C21H20ClN3O3/c22-14-5-6-19-23-15(7-20(27)25(19)8-14)9-24-10-17-16-3-1-2-4-18(16)28-13-21(17,11-24)12-26/h1-8,17,26H,9-13H2/t17-,21-/m1/s1
• InChIKey: OBBQSPLZSAFJBP-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9492665
• LogD (pH = 7.4): 0.78826135
• Log P: 1.3574834
• 摩尔折射率: 109.4635 cm^3
• 极化性: 40.847504 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.88
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3