(3aR,7aS)-2-[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 505649
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1ncccn1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncccn1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H25N3O/c1-2-3-9-17(22-18-19-10-6-11-20-18)14-21-12-15-7-4-5-8-16(15)13-21/h2,4-6,10-11,15-17H,1,3,7-9,12-14H2/t15-,16+,17?
• InChIKey: YAYYEQOIBDNFRK-SJPCQFCGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.600006 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13796873
• LogD (pH = 7.4): 0.8431975
• Log P: 3.3129745
• 摩尔折射率: 90.3401 cm^3

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.76