(1R,5R)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 409472
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3cn(nc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H27N5O2/c1-19(2)17(24)21-10-14-4-6-15(12-21)22(11-14)16(23)7-5-13-8-18-20(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MRIYHXZLYGHBMU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -0.11836498
• LogD (pH = 7.4): -0.1182623
• Log P: -0.11826099
• 摩尔折射率: 103.0984 cm^3
• 极化性: 34.96475 Å^3
• 极化表面积: 61.68 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: 0.46
• LOG S: -2.02
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3