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

• ChemBase编号: 360546
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-20-14-18(9-19-20)25(23,24)22-12-16-7-8-17(13-22)21(11-16)10-15-5-3-2-4-6-15/h2-6,9,14,16-17H,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: MOXACNCLGSCASH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(1-methylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(1-methyl-1H-pyrazol-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): -0.44828588
• LogD (pH = 7.4): 1.2103959
• Log P: 1.5961676
• 摩尔折射率: 109.3968 cm^3
• 极化性: 38.580013 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: 2.11
• LOG S: -2.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3