ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 664891
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(N2C[C@H]3[C@@H](C2)C[C@@H]([C@H](C3)O)O)nc(ncc1C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)SC
• InChI: InChI=1S/C16H23N3O4S/c1-3-23-15(22)11-6-17-16(24-2)18-14(11)19-7-9-4-12(20)13(21)5-10(9)8-19/h6,9-10,12-13,20-21H,3-5,7-8H2,1-2H3/t9-,10+,12-,13-/m0/s1
• InChIKey: OIBUXQGZHQEGBT-LFSVMHDDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: ethyl 4-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-(methylthio)-5-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.506866
• LogD (pH = 7.4): 1.5189015
• Log P: 1.5190574
• 摩尔折射率: 93.8582 cm^3
• 极化性: 35.451263 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5