(1R,5R)-3-methanesulfonyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 704113
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(Cn4nccc4)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)22-12-16-6-7-18(14-22)23(13-16)19(24)17-5-2-4-15(10-17)11-21-9-3-8-20-21/h2-5,8-10,16,18H,6-7,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IWRVXENQXOJXHY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[3-(pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-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): 0.56258684
• LogD (pH = 7.4): 0.56270874
• Log P: 0.5627103
• 摩尔折射率: 114.1895 cm^3
• 极化性: 39.94513 Å^3
• 极化表面积: 75.51 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: 0.2
• LOG S: -3.51
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3