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

• ChemBase编号: 339081
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(c(c1C)C)C)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(c(c1C)C)C
• InChI: InChI=1S/C22H30N4O/c1-16-17(2)23-26(18(16)3)15-22(27)25-13-20-9-10-21(25)14-24(12-20)11-19-7-5-4-6-8-19/h4-8,20-21H,9-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: FNKHSVFNVZJUCW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-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): -0.52442443
• LogD (pH = 7.4): 1.1821434
• Log P: 2.5055304
• 摩尔折射率: 119.9281 cm^3
• 极化性: 41.711365 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.38
• LOG S: -4.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4