2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 843514
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: N1(c2c(N3CCCC3)nccn2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1nccnc1N1CCCC1
• InChI: InChI=1S/C15H23N5/c1-18-9-4-12-10-20(11-13(12)18)15-14(16-5-6-17-15)19-7-2-3-8-19/h5-6,12-13H,2-4,7-11H2,1H3/t12-,13+/m0/s1
• InChIKey: RSMQLTFIQBZCOE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(pyrrolidin-1-yl)pyrazine
• 别名: (3aS,6aS)-1-methyl-5-(3-pyrrolidin-1-ylpyrazin-2-yl)octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6188997
• LogD (pH = 7.4): 0.11652889
• Log P: 1.3213383
• 摩尔折射率: 82.0399 cm^3
• 极化性: 30.41124 Å^3
• 极化表面积: 35.5 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: 1.15
• LOG S: -1.17
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2