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

• ChemBase编号: 521101
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-15(2)23-24-18(14)8-9-20(27)26-12-16-6-7-17(26)13-25(11-16)21(28)19-5-3-4-10-22-19/h3-5,10,16-17H,6-9,11-13H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: LKEOAQFQMQIXFO-DLBZAZTESA-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-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-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-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

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): 1.2532526
• LogD (pH = 7.4): 1.2535042
• Log P: 1.2535074
• 摩尔折射率: 107.321 cm^3
• 极化性: 40.38116 Å^3
• 极化表面积: 82.19 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: 0.9
• LOG S: -2.75
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4