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

• ChemBase编号: 617579
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2[C@H](C1)CCN2C)C
• InChI: InChI=1S/C15H24N4/c1-4-5-12-8-16-11(2)17-15(12)19-9-13-6-7-18(3)14(13)10-19/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: OIPJLCXGSAAHOB-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7423462
• LogD (pH = 7.4): 1.3740227
• Log P: 2.698498
• 摩尔折射率: 79.6025 cm^3
• 极化性: 29.846645 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.75
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3