(3aR,7aS)-2-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 725487
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1ncnc(c1)CC)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)CC)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H29N3O/c1-3-5-10-19(24-20-11-18(4-2)21-15-22-20)14-23-12-16-8-6-7-9-17(16)13-23/h3,6-7,11,15-17,19H,1,4-5,8-10,12-14H2,2H3/t16-,17+,19?
• InChIKey: ANQUIYXBILMOHE-JJTKIYQPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{2-[(6-ethylpyrimidin-4-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): 0.60353655
• LogD (pH = 7.4): 1.5542091
• Log P: 4.060552
• 摩尔折射率: 99.926 cm^3
• 极化性: 38.202766 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.65
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8