3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 517857
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C17H20N4O2/c1-11-4-3-5-15-18-8-13(17(23)21(11)15)16(22)20-9-12-6-7-19(2)14(12)10-20/h3-5,8,12,14H,6-7,9-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: RYNWJSRJBVAPLQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0352411
• LogD (pH = 7.4): -1.3110664
• Log P: -0.059571344
• 摩尔折射率: 89.7086 cm^3
• 极化性: 33.082527 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.7
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1