2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 616242
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H23N5/c1-16-14-11-4-3-5-12(11)17-15(18-14)20-8-10-6-7-19(2)13(10)9-20/h10,13H,3-9H2,1-2H3,(H,16,17,18)/t10-,13+/m0/s1
• InChIKey: YMEUCMWSINESOB-GXFFZTMASA-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]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9141237
• LogD (pH = 7.4): 0.43636596
• Log P: 1.7580396
• 摩尔折射率: 83.3321 cm^3
• 极化性: 30.25393 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 3.07
• LOG S: -2.81
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2