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

• ChemBase编号: 576873
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCn2nccc2C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1nccc1C
• InChI: InChI=1S/C17H28N4O/c1-3-9-19-11-15-4-5-16(19)13-20(12-15)17(22)7-10-21-14(2)6-8-18-21/h6,8,15-16H,3-5,7,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: FVFGERKSPGUFQL-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9935126
• LogD (pH = 7.4): -0.44646052
• Log P: 1.2526089
• 摩尔折射率: 99.6548 cm^3
• 极化性: 34.11545 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5