(1R,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 558234
• 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)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O2S/c1-20-12-17(19-13-20)25(23,24)22-9-14-5-6-16(11-22)21(8-14)10-15-4-2-3-7-18-15/h2-4,7,12-14,16H,5-6,8-11H2,1H3/t14-,16-/m1/s1
• InChIKey: DOWANUWGOUEYQF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-methylimidazol-4-ylsulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(2-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): -0.059974093
• LogD (pH = 7.4): 0.70422953
• Log P: 0.7317706
• 摩尔折射率: 95.9793 cm^3
• 极化性: 37.708973 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