(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 552916
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3n[nH]c(c3C)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-15(2)23-24-19(14)8-9-20(27)25-11-16-6-7-18(13-25)26(21(16)28)12-17-5-3-4-10-22-17/h3-5,10,16,18H,6-9,11-13H2,1-2H3,(H,23,24)/t16-,18+/m0/s1
• InChIKey: RMAFCXWLMHXZMG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9150855
• LogD (pH = 7.4): 0.9327669
• Log P: 0.9329973
• 摩尔折射率: 106.5149 cm^3
• 极化性: 40.585747 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.44
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5