(1R,5R)-N-phenyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 655109
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)Nc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H25N3O/c1-2-10-19-11-14-8-9-16(19)13-20(12-14)17(21)18-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,18,21)/t14-,16-/m1/s1
• InChIKey: SAXFQEZOSCSOSZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-phenyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-phenyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-phenyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413292
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60413724
• LogD (pH = 7.4): 0.9650391
• Log P: 2.6212988
• 摩尔折射率: 86.5352 cm^3
• 极化性: 32.989277 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3