(1R,5R)-3-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 637526
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C17H20N4O2S/c1-10-5-6-15(24-10)13-7-14(20-19-13)17(23)21-8-11-3-2-4-12(9-21)18-16(11)22/h5-7,11-12H,2-4,8-9H2,1H3,(H,18,22)(H,19,20)/t11-,12-/m1/s1
• InChIKey: CLBGIBGJYDIBEJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 8.963167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9299197
• LogD (pH = 7.4): 1.9186453
• Log P: 1.9300703
• 摩尔折射率: 92.4541 cm^3
• 极化性: 35.855423 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2