5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 499716
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C14H21N5O/c1-9-12(6-16-14(17-9)18(2)3)13(20)19-7-10-4-15-5-11(10)8-19/h6,10-11,15H,4-5,7-8H2,1-3H3/t10-,11+
• InChIKey: ORUXMNBZXFLSGP-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7856617
• LogD (pH = 7.4): -3.6730375
• Log P: -0.54429704
• 摩尔折射率: 78.875 cm^3
• 极化性: 29.09641 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2