(1S,5R)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786149
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O2S/c1-20-12-17(19-13-20)25(23,24)22-10-15-2-3-16(22)11-21(9-15)8-14-4-6-18-7-5-14/h4-7,12-13,15-16H,2-3,8-11H2,1H3/t15-,16+/m0/s1
• InChIKey: DHBUCDCPMMWFDX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylimidazol-4-ylsulfonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1579754
• LogD (pH = 7.4): 0.39318198
• Log P: 0.6502987
• 摩尔折射率: 96.5015 cm^3
• 极化性: 37.70789 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: 0.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3