2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-ylmethyl]-6-fluoroquinolin-4-ol

• ChemBase编号: 827354
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(C[C@H]2[C@@H](C1)NCCC2)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H20FN3O/c18-12-3-4-15-14(6-12)17(22)7-13(20-15)9-21-8-11-2-1-5-19-16(11)10-21/h3-4,6-7,11,16,19H,1-2,5,8-10H2,(H,20,22)/t11-,16+/m0/s1
• InChIKey: LGMXZNASVNLSTB-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-ylmethyl]-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl]-6-fluoroquinolin-4-ol
• 别名: 6-fluoro-2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylmethyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.645612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2845383
• LogD (pH = 7.4): -0.3916929
• Log P: 1.4977299
• 摩尔折射率: 82.7739 cm^3
• 极化性: 33.51875 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.42
• LOG S: -2.46
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2