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

• ChemBase编号: 469074
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCn2nc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H28N4O/c1-17-9-11-24(22-17)12-10-21(26)25-15-19-7-8-20(25)16-23(14-19)13-18-5-3-2-4-6-18/h2-6,9,11,19-20H,7-8,10,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: MDVXZKCJNSUSPX-VQTJNVASSA-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]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzyl-6-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): -1.0521132
• LogD (pH = 7.4): 0.6279433
• Log P: 2.0295606
• 摩尔折射率: 114.4366 cm^3
• 极化性: 40.026745 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5