(1R,5R)-3-methanesulfonyl-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 705209
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H23N5O3S/c1-20-7-3-4-16(20)14-8-15(19-18-14)17(23)22-10-12-5-6-13(22)11-21(9-12)26(2,24)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: KUNLTRGIBMXHTK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.342832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10887222
• LogD (pH = 7.4): -0.11360572
• Log P: -0.10880078
• 摩尔折射率: 98.5356 cm^3
• 极化性: 39.004166 Å^3
• 极化表面积: 91.3 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: -0.41
• LOG S: -2.91
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2