(1S,5R)-3-methyl-6-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)thiophen-3-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 328715
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: S(=O)(=O)(c1cc(c2[nH]nc(c2)C)sc1C)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc(sc1C)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H24N4O2S2/c1-11-6-15(19-18-11)16-7-17(12(2)24-16)25(22,23)21-9-13-4-5-14(21)10-20(3)8-13/h6-7,13-14H,4-5,8-10H2,1-3H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: OSKDOWCVMFFSMP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)thiophen-3-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-methyl-5-(5-methyl-2H-pyrazol-3-yl)thiophen-3-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{[2-methyl-5-(3-methyl-1H-pyrazol-5-yl)-3-thienyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.124997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2518755
• LogD (pH = 7.4): 1.434923
• Log P: 1.8696239
• 摩尔折射率: 101.1196 cm^3
• 极化性: 40.36855 Å^3
• 极化表面积: 69.3 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: 3.01
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2