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

• ChemBase编号: 573278
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(nn(c1C)C)C
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-11-15(12(2)20(5)18-11)16(23)22-9-13-6-7-14(22)10-21(8-13)17(24)19(3)4/h13-14H,6-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: GRSFIMGRYJDAQT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(trimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2125499
• LogD (pH = 7.4): -0.21206968
• Log P: -0.21206355
• 摩尔折射率: 104.1872 cm^3
• 极化性: 34.60837 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.19
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 1