2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 497257
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H24N6O2/c1-13-8-17(20)25(22-13)12-18(26)24-10-14-5-6-15(24)11-23(9-14)19(27)16-4-2-3-7-21-16/h2-4,7-8,14-15H,5-6,9-12,20H2,1H3/t14-,15+/m0/s1
• InChIKey: AQJDTAUGTKLWPO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44517657
• LogD (pH = 7.4): -0.4226091
• Log P: -0.42231366
• 摩尔折射率: 111.4911 cm^3
• 极化性: 37.932705 Å^3
• 极化表面积: 97.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.85
• 极化表面积: 97.35 Å^2