2-({2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 548274
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1[nH]c(=O)cc(n1)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1nc(C)cc(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H21N3O4S/c1-12-6-16(24)21-18(20-12)27-8-17(25)22-7-14-13-4-2-3-5-15(13)26-11-19(14,9-22)10-23/h2-6,14,23H,7-11H2,1H3,(H,20,21,24)/t14-,19-/m1/s1
• InChIKey: AJLXSOBTVYGWPW-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}sulfanyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-oxoethyl}sulfanyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}thio)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32063824
• LogD (pH = 7.4): 0.30224705
• Log P: 0.32087976
• 摩尔折射率: 103.6645 cm^3
• 极化性: 39.41587 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.54
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4