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

• ChemBase编号: 487117
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-16(2)23-26(17(15)3)14-21(27)25-12-18-9-10-20(25)13-24(11-18)22(28)19-7-5-4-6-8-19/h4-8,18,20H,9-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: DAOMNLDHTXXQPR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-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-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-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): 1.859878
• LogD (pH = 7.4): 1.8620977
• Log P: 1.8621261
• 摩尔折射率: 120.2572 cm^3
• 极化性: 41.17941 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3