3-(4-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 858362
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCn3ncc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-15-9-22-24(11-15)8-6-19(26)25-13-16-4-5-18(25)14-23(12-16)20(27)17-3-2-7-21-10-17/h2-3,7,9-11,16,18H,4-6,8,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: FGRGIMWUXJLYGS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54547334
• LogD (pH = 7.4): 0.55047077
• Log P: 0.5505349
• 摩尔折射率: 113.0585 cm^3
• 极化性: 38.617798 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4