1-[(3aS,6aS)-5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-octahydropyrrolo[2,3-c]pyrrol-1-yl]propan-1-one

• ChemBase编号: 851648
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@H]2N(C(=O)CC)CC[C@H]2C1
• Canonical SMILES: CCC(=O)N1CC[C@@H]2[C@H]1CN(C2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H25N5O/c1-4-19(26)25-10-8-15-11-24(12-18(15)25)20-21-9-7-17(23-20)16-6-5-13(2)22-14(16)3/h5-7,9,15,18H,4,8,10-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: MRLUMMAFMGGCLT-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-octahydropyrrolo[2,3-c]pyrrol-1-yl]propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-hexahydropyrrolo[2,3-c]pyrrol-1-yl]propan-1-one
• 别名: (3aS,6aS)-5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-propionyloctahydropyrrolo[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): 1.3265784
• LogD (pH = 7.4): 1.8033849
• Log P: 1.8147762
• 摩尔折射率: 101.0558 cm^3
• 极化性: 39.5862 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3