3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 657535
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H26N6O/c1-13-14(2)22-23-17(13)6-7-18(26)25-11-15-4-5-16(25)12-24(10-15)19-20-8-3-9-21-19/h3,8-9,15-16H,4-7,10-12H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: LMCADDFOUZOYDX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6482631
• LogD (pH = 7.4): 1.6506263
• Log P: 1.6506566
• 摩尔折射率: 102.017 cm^3
• 极化性: 37.78629 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4