(1S,5R)-6-methyl-3-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 826684
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Cn1nc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-21-10-16(18(20-21)14-6-4-3-5-7-14)12-23-11-15-8-9-17(13-23)22(2)19(15)24/h3-7,10,15,17H,8-9,11-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BKNQCGIBJNLJQK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20373869
• LogD (pH = 7.4): 1.5401033
• Log P: 2.133248
• 摩尔折射率: 105.813 cm^3
• 极化性: 37.710964 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: 1.43
• LOG S: -2.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3