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

• ChemBase编号: 581327
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)C2CCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(17-6-2-1-3-7-17)23-13-16-9-10-19(23)15-22(12-16)14-18-8-4-5-11-21-18/h4-5,8,11,16-17,19H,1-3,6-7,9-10,12-15H2/t16-,19+/m0/s1
• InChIKey: SZLSXBZXHHUPAQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cyclohexanecarbonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cyclohexanecarbonyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclohexylcarbonyl)-3-(pyridin-2-ylmethyl)-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): 0.94648623
• LogD (pH = 7.4): 2.3649046
• Log P: 2.5360444
• 摩尔折射率: 95.2665 cm^3
• 极化性: 37.602455 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: 2.48
• LOG S: -2.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3