1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 319097
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C(=O)CCCN1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(7-4-10-23-11-13-27-14-12-23)25-17-20-8-9-21(25)18-24(16-20)15-19-5-2-1-3-6-19/h1-3,5-6,20-21H,4,7-18H2/t20-,21+/m0/s1
• InChIKey: XDVKTOBHLNEFGN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[4-(4-morpholinyl)butanoyl]-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): -2.8870447
• LogD (pH = 7.4): 0.33375648
• Log P: 1.7574146
• 摩尔折射率: 108.7013 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6