(1R,5R)-6-benzyl-3-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 659783
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C)C
• InChI: InChI=1S/C21H28N4O/c1-15-20(16(2)23(3)22-15)21(26)25-13-18-9-10-19(14-25)24(12-18)11-17-7-5-4-6-8-17/h4-8,18-19H,9-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: VJIMESHJDSGFRC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(trimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(1,3,5-trimethyl-1H-pyrazol-4-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): -0.568322
• LogD (pH = 7.4): 1.2021648
• Log P: 2.1717086
• 摩尔折射率: 116.0585 cm^3
• 极化性: 39.65373 Å^3
• 极化表面积: 41.37 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: 1.92
• LOG S: -3.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3