1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 722562
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O2/c1-16-9-26(10-17(2)28-16)22(27)15-25-13-19-5-8-21(25)14-24(12-19)11-18-3-6-20(23)7-4-18/h3-4,6-7,16-17,19,21H,5,8-15H2,1-2H3/t16-,17+,19-,21+/m0/s1
• InChIKey: ONWKVAUAZBSHDO-ZDWTUXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6879737
• LogD (pH = 7.4): 1.0892204
• Log P: 2.2075927
• 摩尔折射率: 108.3009 cm^3
• 极化性: 42.21502 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4