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

• ChemBase编号: 528743
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)CC(Oc1nnc(N(C)C)cc1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N(C)C)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H30N4O/c1-4-5-10-18(25-20-12-11-19(21-22-20)23(2)3)15-24-13-16-8-6-7-9-17(16)14-24/h4,6-7,11-12,16-18H,1,5,8-10,13-15H2,2-3H3/t16-,17+,18?
• InChIKey: PMTXFXYZLLQELE-JWTNVVGKSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]hex-5-en-2-yl}oxy)-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-({1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]hex-5-en-2-yl}oxy)-N,N-dimethylpyridazin-3-amine
• 别名: 6-({1-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]pent-4-en-1-yl}oxy)-N,N-dimethylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19313943
• LogD (pH = 7.4): 1.0703509
• Log P: 3.6572154
• 摩尔折射率: 106.4918 cm^3
• 极化性: 39.42079 Å^3
• 极化表面积: 41.49 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: 3.62
• LOG S: -3.78
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8