3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 509916
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)19-8-11-6-7-12(10-19)20(9-11)16(21)15-13-4-2-3-5-14(13)17-18-15/h11-12H,2-10H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: BYYMZAPVDKZDFE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.9367895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31675538
• LogD (pH = 7.4): 0.31675914
• Log P: 0.31675932
• 摩尔折射率: 91.5026 cm^3
• 极化性: 35.135292 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1