(3aR,7aS)-N-[3-(prop-2-en-1-yloxy)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 503841
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)Nc2cc(OCC=C)ccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H22N2O2/c1-2-10-22-17-9-5-8-16(11-17)19-18(21)20-12-14-6-3-4-7-15(14)13-20/h2-5,8-9,11,14-15H,1,6-7,10,12-13H2,(H,19,21)/t14-,15+
• InChIKey: FXOXZWZXLVEXQL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-[3-(prop-2-en-1-yloxy)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-[3-(allyloxy)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0975742
• LogD (pH = 7.4): 3.0975733
• Log P: 3.0975742
• 摩尔折射率: 90.0176 cm^3
• 极化性: 33.493782 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.65
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4