2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 847851
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(c2nc3c(cc2C#N)CCCC3)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H22N4/c1-20-7-6-13-10-21(11-16(13)20)17-14(9-18)8-12-4-2-3-5-15(12)19-17/h8,13,16H,2-7,10-11H2,1H3/t13-,16+/m0/s1
• InChIKey: OBDJXXZOWMOGDA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28895953
• LogD (pH = 7.4): 1.4567893
• Log P: 2.6129782
• 摩尔折射率: 84.6937 cm^3
• 极化性: 31.844318 Å^3
• 极化表面积: 43.16 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.76
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 1