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

• ChemBase编号: 567233
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)CC(Oc1nc(C#N)ccc1)CCC=C
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C#N)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H25N3O/c1-2-3-10-19(24-20-11-6-9-18(12-21)22-20)15-23-13-16-7-4-5-8-17(16)14-23/h2,4-6,9,11,16-17,19H,1,3,7-8,10,13-15H2/t16-,17+,19?
• InChIKey: MLNGHHFJHHMWJF-JJTKIYQPSA-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)pyridine-2-carbonitrile
• IUPAC传统名: 6-({1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]hex-5-en-2-yl}oxy)pyridine-2-carbonitrile
• 别名: 6-({1-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]pent-4-en-1-yl}oxy)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71314454
• LogD (pH = 7.4): 1.592456
• Log P: 4.17643
• 摩尔折射率: 97.236 cm^3
• 极化性: 37.327717 Å^3
• 极化表面积: 49.15 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: 4.28
• LOG S: -4.47
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 7