(1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 774629
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(cc1)F)OC)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H25FN2O2/c1-3-8-21-15-6-5-14(18(21)22)11-20(12-15)10-13-4-7-16(19)17(9-13)23-2/h4,7,9,14-15H,3,5-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: MHKMCLLURMFTGP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-fluoro-3-methoxybenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23524818
• LogD (pH = 7.4): 1.9716125
• Log P: 2.5366733
• 摩尔折射率: 88.0976 cm^3
• 极化性: 34.04145 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5