2-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 467983
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: N1(C[C@]2([C@@H](C1)CCC2)CO)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H21FN2O2/c19-13-3-4-16-15(6-13)17(23)7-14(20-16)9-21-8-12-2-1-5-18(12,10-21)11-22/h3-4,6-7,12,22H,1-2,5,8-11H2,(H,20,23)/t12-,18+/m1/s1
• InChIKey: OFPWPXPYCXSFNG-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 6-fluoro-2-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.988158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11872509
• LogD (pH = 7.4): 1.7765211
• Log P: 2.2067213
• 摩尔折射率: 85.6529 cm^3
• 极化性: 34.452015 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3