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

• ChemBase编号: 314838
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]2N(Cc3nc(ccc3)C)CC[C@H]2C1
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]2[C@@H](C1)N(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H23N5O/c1-14-4-3-5-16(23-14)12-24-9-7-15-11-25(13-19(15)24)18-6-8-22-20(26-2)17(18)10-21/h3-6,8,15,19H,7,9,11-13H2,1-2H3/t15-,19+/m0/s1
• InChIKey: ITAJOSUUMZFEEG-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14708538
• LogD (pH = 7.4): 1.4922659
• Log P: 1.8487796
• 摩尔折射率: 100.6235 cm^3
• 极化性: 38.339954 Å^3
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.57
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 4