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

• ChemBase编号: 660316
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1nc(ccn1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H27N3O/c1-3-4-9-18(23-19-20-11-10-15(2)21-19)14-22-12-16-7-5-6-8-17(16)13-22/h3,5-6,10-11,16-18H,1,4,7-9,12-14H2,2H3/t16-,17+,18?
• InChIKey: QBEKYGUIFFHYPU-JWTNVVGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{2-[(4-methylpyrimidin-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-[(4-methylpyrimidin-2-yl)oxy]hex-5-en-1-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{2-[(4-methylpyrimidin-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): -0.007590716
• LogD (pH = 7.4): 0.96636796
• Log P: 3.4443445
• 摩尔折射率: 94.9316 cm^3
• 极化性: 36.365143 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: 4.42
• LOG S: -4.25
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7