(1R,5R)-10-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.01,5]undecane-2,6-dione

• ChemBase编号: 372055
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: [C@]123[C@@](CN(c4n5c(nc(c4)CC)ccn5)C1)(C(=O)NC3)CNC2=O
• Canonical SMILES: CCc1cc(N2C[C@@]34[C@](C2)(CNC4=O)C(=O)NC3)n2c(n1)ccn2
• InChI: InChI=1S/C16H18N6O2/c1-2-10-5-12(22-11(20-10)3-4-19-22)21-8-15-6-17-14(24)16(15,9-21)7-18-13(15)23/h3-5H,2,6-9H2,1H3,(H,17,24)(H,18,23)/t15-,16-/m0/s1
• InChIKey: VWSBKQITYAIHOP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-10-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-2,6-dione
• IUPAC传统名: (1R,5R)-10-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-2,6-dione
• 别名: (1R*,5R*)-10-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane-2,6-dione

理论计算性质

JChem

• Acid pKa: 13.47377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73362416
• LogD (pH = 7.4): -0.7335787
• Log P: -0.7335777
• 摩尔折射率: 95.8533 cm^3
• 极化性: 32.172394 Å^3
• 极化表面积: 91.63 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: 2
• Log P: -1.48
• LOG S: -1.63
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 2