(3aR,7aS)-2-{2-[(5-fluoropyrimidin-2-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 541748
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1ncc(cn1)F)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)F)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H24FN3O/c1-2-3-8-17(23-18-20-9-16(19)10-21-18)13-22-11-14-6-4-5-7-15(14)12-22/h2,4-5,9-10,14-15,17H,1,3,6-8,11-13H2/t14-,15+,17?
• InChIKey: GSWKXRYEWAZZPY-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{2-[(5-fluoropyrimidin-2-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{2-[(5-fluoropyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{2-[(5-fluoropyrimidin-2-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.014652764
• LogD (pH = 7.4): 1.0615753
• Log P: 3.4556763
• 摩尔折射率: 90.5565 cm^3
• 极化性: 34.248802 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7