(3aR,7aS)-5-methyl-2-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 438929
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: N1(C(=O)c2ncc(nc2)C)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)c1cnc(cn1)C
• InChI: InChI=1S/C15H19N3O/c1-10-3-4-12-8-18(9-13(12)5-10)15(19)14-7-16-11(2)6-17-14/h3,6-7,12-13H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: DZWCZAVUEDLGMB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-(5-methylpyrazine-2-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[(5-methyl-2-pyrazinyl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79570657
• LogD (pH = 7.4): 0.795708
• Log P: 0.79570806
• 摩尔折射率: 74.1181 cm^3
• 极化性: 28.016695 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.47
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1