1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 382134
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H20N2O/c1-12-4-5-14-10-18(11-15(14)7-12)16(19)8-13-3-2-6-17-9-13/h2-4,6,9,14-15H,5,7-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: MPESHOVXDBIGJE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-(3-pyridinylacetyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3952913
• LogD (pH = 7.4): 1.4751785
• Log P: 1.4763254
• 摩尔折射率: 76.1069 cm^3
• 极化性: 29.19547 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2