(3aR,7aS)-5-methyl-2-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 462617
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O/c1-13-4-5-14-11-22(12-15(14)8-13)17-10-19-9-16(20-17)18(23)21-6-2-3-7-21/h4,9-10,14-15H,2-3,5-8,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: FAFXEWTUDZDUTN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7726359
• LogD (pH = 7.4): 1.7726368
• Log P: 1.7726368
• 摩尔折射率: 91.8097 cm^3
• 极化性: 34.030582 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2