4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-fluorobenzonitrile

• ChemBase编号: 395454
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: N12[C@@H]([C@H](COc3c(cc(C#N)cc3)F)CCC1)CCCC2
• Canonical SMILES: N#Cc1ccc(c(c1)F)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H21FN2O/c18-15-10-13(11-19)6-7-17(15)21-12-14-4-3-9-20-8-2-1-5-16(14)20/h6-7,10,14,16H,1-5,8-9,12H2/t14-,16+/m0/s1
• InChIKey: SAGUWVNAJCADJN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-fluorobenzonitrile
• IUPAC传统名: 4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-fluorobenzonitrile
• 别名: 3-fluoro-4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07608664
• LogD (pH = 7.4): 1.3442273
• Log P: 3.2534695
• 摩尔折射率: 80.4417 cm^3
• 极化性: 30.97276 Å^3
• 极化表面积: 36.26 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.58
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3