5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 463469
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H19N5O/c1-11-14(9-20-16(21-11)13-3-2-5-18-8-13)17(23)22-6-4-12-7-19-10-15(12)22/h2-3,5,8-9,12,15,19H,4,6-7,10H2,1H3/t12-,15+/m0/s1
• InChIKey: XBTAFSSKULFGJB-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: (3aS,6aS)-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1860945
• LogD (pH = 7.4): -2.7146788
• Log P: 0.1806244
• 摩尔折射率: 97.4156 cm^3
• 极化性: 33.639088 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2