4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 527323
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C14H18N4O/c1-17-6-4-10-8-18(9-13(10)17)12-3-5-16-14(19-2)11(12)7-15/h3,5,10,13H,4,6,8-9H2,1-2H3/t10-,13+/m0/s1
• InChIKey: OTVHTRAGPWTPQK-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7398596
• LogD (pH = 7.4): 0.013458994
• Log P: 1.1291368
• 摩尔折射率: 74.0985 cm^3
• 极化性: 27.884357 Å^3
• 极化表面积: 52.39 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: 0
• Log P: 1.76
• LOG S: -1.84
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 2