(1S,5R)-3-benzyl-6-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 331629
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-27-24(21-10-6-3-7-11-21)14-23(26-27)25(30)29-17-20-12-13-22(29)18-28(16-20)15-19-8-4-2-5-9-19/h2-11,14,20,22H,12-13,15-18H2,1H3/t20-,22+/m0/s1
• InChIKey: ZDKDTUAYNJOLRC-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(1-methyl-5-phenylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-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): 1.1299201
• LogD (pH = 7.4): 2.903807
• Log P: 3.793854
• 摩尔折射率: 130.959 cm^3
• 极化性: 47.118595 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: 2.28
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4