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

• ChemBase编号: 736837
• 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)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-3-25-20(11-16(2)22-25)21(26)24-14-18-9-10-19(15-24)23(13-18)12-17-7-5-4-6-8-17/h4-8,11,18-19H,3,9-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZKFSQKXKGLHQJU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(2-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(1-ethyl-3-methyl-1H-pyrazol-5-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): -0.48675072
• LogD (pH = 7.4): 1.2838798
• Log P: 2.2489564
• 摩尔折射率: 115.5349 cm^3
• 极化性: 39.733986 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: 1.37
• LOG S: -2.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4