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

• ChemBase编号: 489218
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-20-13-18(19-14-20)25(23,24)22-11-16-7-8-17(12-22)21(10-16)9-15-5-3-2-4-6-15/h2-6,13-14,16-17H,7-12H2,1H3/t16-,17-/m1/s1
• InChIKey: NCUGECABLAIBTA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(1-methylimidazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-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): -0.18986852
• LogD (pH = 7.4): 1.4741675
• Log P: 1.8679712
• 摩尔折射率: 98.6584 cm^3
• 极化性: 38.590096 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3