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

• ChemBase编号: 595011
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)CC(Oc1nnc(cc1)OCC)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)OCC)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H29N3O2/c1-3-5-10-18(25-20-12-11-19(21-22-20)24-4-2)15-23-13-16-8-6-7-9-17(16)14-23/h3,6-7,11-12,16-18H,1,4-5,8-10,13-15H2,2H3/t16-,17+,18?
• InChIKey: SDLXZCNBVYUUKI-JWTNVVGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{2-[(6-ethoxypyridazin-3-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-ethoxypyridazin-3-yl)oxy]hex-5-en-1-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{2-[(6-ethoxypyridazin-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29280606
• LogD (pH = 7.4): 1.2394131
• Log P: 3.7483082
• 摩尔折射率: 103.275 cm^3
• 极化性: 38.95891 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.81
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9