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

• ChemBase编号: 654594
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H28N6O/c1-15-11-16(2)26(23-15)10-3-5-19(27)25-13-17-6-7-18(25)14-24(12-17)20-21-8-4-9-22-20/h4,8-9,11,17-18H,3,5-7,10,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HAJRNSCHCJCSJX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4344896
• LogD (pH = 7.4): 1.4396398
• Log P: 1.4397057
• 摩尔折射率: 116.8375 cm^3
• 极化性: 39.622456 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.57
• LOG S: -4.08
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5