(1S,5R)-6-cycloheptanecarbonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 501510
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C2CCCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C1CCCCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(18-7-3-1-2-4-8-18)24-14-17-10-11-20(24)16-23(13-17)15-19-9-5-6-12-22-19/h5-6,9,12,17-18,20H,1-4,7-8,10-11,13-16H2/t17-,20+/m0/s1
• InChIKey: FJFMKXSXOUKMKG-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cycloheptanecarbonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cycloheptanecarbonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cycloheptylcarbonyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3910537
• LogD (pH = 7.4): 2.8094733
• Log P: 2.980613
• 摩尔折射率: 99.8675 cm^3
• 极化性: 39.44616 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3