3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase编号: 667498
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C17H25N3O/c18-17(21)8-9-19-10-15-6-7-16(13-19)20(12-15)11-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H2,18,21)/t15-,16+/m0/s1
• InChIKey: JJBWUMOKCBUTCN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC传统名: 3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• 别名: 3-[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.7

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.48489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4430945
• LogD (pH = 7.4): -0.32981184
• Log P: 1.2399018
• 摩尔折射率: 85.0784 cm^3
• 极化性: 33.395813 Å^3
• 极化表面积: 49.57 Å^2