1-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 783937
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)cccc3
• InChI: InChI=1S/C19H21N3O5/c1-12-6-21(18(26)20-17(12)25)8-16(24)22-7-14-13-4-2-3-5-15(13)27-11-19(14,9-22)10-23/h2-6,14,23H,7-11H2,1H3,(H,20,25,26)/t14-,19-/m1/s1
• InChIKey: DKZGCRFYMPDDIF-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-4-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.0014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67077374
• LogD (pH = 7.4): -0.6718338
• Log P: -0.6707602
• 摩尔折射率: 95.6519 cm^3
• 极化性: 36.846077 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.48
• LOG S: -2.32
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 3