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

• ChemBase编号: 501114
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O2S/c1-2-3-10-23(21,22)20-12-15-7-8-17(20)14-19(11-15)13-16-6-4-5-9-18-16/h4-6,9,15,17H,2-3,7-8,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: ADCOGNXAXIBFQW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(butane-1-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(butane-1-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(butylsulfonyl)-3-(2-pyridinylmethyl)-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): 0.13896444
• LogD (pH = 7.4): 1.3090485
• Log P: 1.3936691
• 摩尔折射率: 91.6627 cm^3
• 极化性: 36.905605 Å^3
• 极化表面积: 53.51 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: 2.11
• LOG S: -1.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5