(1S,5R)-3-benzyl-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 339503
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H35N3O/c1-22(2,25-10-12-26-13-11-25)18-24-16-20-8-9-21(24)17-23(15-20)14-19-6-4-3-5-7-19/h3-7,20-21H,8-18H2,1-2H3/t20-,21+/m0/s1
• InChIKey: AMXIFSHVLDKSHW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(2-methyl-2-morpholin-4-ylpropyl)-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): -1.8539292
• LogD (pH = 7.4): 1.4284545
• Log P: 2.829144
• 摩尔折射率: 108.6228 cm^3
• 极化性: 42.910526 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.98
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5