(1S,5R)-3-benzyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 403450
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)c1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-2-5-21(6-3-1)16-26-17-23-9-10-25(20-26)28(19-23)18-22-7-4-8-24(15-22)27-11-13-29-14-12-27/h1-8,15,23,25H,9-14,16-20H2/t23-,25+/m0/s1
• InChIKey: SVTXJGYFETWHIM-UKILVPOCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(3-morpholin-4-ylbenzyl)-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): 0.78147894
• LogD (pH = 7.4): 2.8501735
• Log P: 3.945865
• 摩尔折射率: 120.5879 cm^3
• 极化性: 46.597828 Å^3
• 极化表面积: 18.95 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: 2.71
• LOG S: -3.36
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5