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

• ChemBase编号: 750855
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H21N3/c1-12-9-16(14-5-3-4-6-15(14)18-12)20-10-13-7-8-19(2)17(13)11-20/h3-6,9,13,17H,7-8,10-11H2,1-2H3/t13-,17+/m0/s1
• InChIKey: YHQBTXMHKQBDIM-SUMWQHHRSA-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-methylquinoline
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-methylquinoline
• 别名: 2-methyl-4-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6316223
• LogD (pH = 7.4): -0.45560923
• Log P: 2.3429515
• 摩尔折射率: 82.2699 cm^3
• 极化性: 32.871086 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1