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

• ChemBase编号: 671921
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)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)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-17-10-25(11-18(2)27-17)22(26)16-24-14-20-8-9-21(24)15-23(13-20)12-19-6-4-3-5-7-19/h3-7,17-18,20-21H,8-16H2,1-2H3/t17-,18+,20-,21+/m0/s1
• InChIKey: UZVOMKWVBROMMT-IZZBFERCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: (1S*,5R*)-3-benzyl-6-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-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): -1.2281512
• LogD (pH = 7.4): 0.32520977
• Log P: 2.0648906
• 摩尔折射率: 108.0845 cm^3
• 极化性: 42.561764 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: 2.84
• LOG S: -4.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4