2-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 736561
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H23N3O/c1-12-3-4-16-15(7-12)18(22)8-14(19-16)10-21-9-13-5-6-20(2)17(13)11-21/h3-4,7-8,13,17H,5-6,9-11H2,1-2H3,(H,19,22)/t13-,17+/m0/s1
• InChIKey: SHEBBJDXYMOFLU-SUMWQHHRSA-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]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-6-methylquinolin-4-ol
• 别名: 6-methyl-2-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.327888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9969024
• LogD (pH = 7.4): 0.48096007
• Log P: 2.0543065
• 摩尔折射率: 88.2924 cm^3
• 极化性: 35.680546 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.08
• LOG S: -2.14
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2