(1R,5R)-6-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 598157
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H28N4O3S/c1-26(24,25)21-10-13-7-8-15(12-21)22(11-13)18(23)16-9-19-20-17(16)14-5-3-2-4-6-14/h9,13-15H,2-8,10-12H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: BGUPVSVGCJAIBJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.172129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9593228
• LogD (pH = 7.4): 0.9593593
• Log P: 0.9594335
• 摩尔折射率: 100.1546 cm^3
• 极化性: 38.86479 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.41
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2