(1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 544821
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-20(2)18(23)22-11-14-4-6-15(12-22)21(10-14)9-13-5-7-16(19)17(8-13)24-3/h5,7-8,14-15H,4,6,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: LFRQJDSWYRXBCD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22409432
• LogD (pH = 7.4): 1.3633875
• Log P: 1.6575799
• 摩尔折射率: 91.8931 cm^3
• 极化性: 35.18923 Å^3
• 极化表面积: 36.02 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: 2.29
• LOG S: -3.6
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3