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

• ChemBase编号: 514756
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H27N5O/c1-15-9-19(21)25(22-15)14-20(26)24-12-17-7-8-18(24)13-23(11-17)10-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14,21H2,1H3/t17-,18+/m0/s1
• InChIKey: JASYXMWAQKJANP-ZWKOTPCHSA-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-benzyl-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-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 1-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9976411
• LogD (pH = 7.4): -0.27074105
• Log P: 1.0529127
• 摩尔折射率: 113.6909 cm^3
• 极化性: 39.31601 Å^3
• 极化表面积: 67.39 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4