(3aR,7aS)-2-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 519073
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H19N3O2S/c22-17(21-10-13-4-1-2-5-14(13)11-21)16-7-6-15(23-16)12-24-18-19-8-3-9-20-18/h1-3,6-9,13-14H,4-5,10-12H2/t13-,14+
• InChIKey: QNOGSVSJGPGMBJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{5-[(2-pyrimidinylthio)methyl]-2-furoyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2989304
• LogD (pH = 7.4): 2.2989986
• Log P: 2.2989993
• 摩尔折射率: 96.3838 cm^3
• 极化性: 35.79932 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4