(1R,6S)-9-methyl-3-[5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 719636
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cn[nH]c1c1cccs1
• InChI: InChI=1S/C16H20N4OS/c1-19-11-4-5-12(19)10-20(7-6-11)16(21)13-9-17-18-15(13)14-3-2-8-22-14/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: MFJPGYPKKOXVSG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[3-(thiophen-2-yl)-2H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-{[5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 8.344286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6836079
• LogD (pH = 7.4): -0.009007033
• Log P: 0.6780468
• 摩尔折射率: 88.3177 cm^3
• 极化性: 34.384197 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2