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

• ChemBase编号: 698463
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-4-5-15-14(8-18-19-15)16(23)22-10-12-6-7-13(22)11-21(9-12)17(24)20(2)3/h8,12-13H,4-7,9-11H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: GDTHWTODLGSXQT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.443718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6096534
• LogD (pH = 7.4): 0.6097627
• Log P: 0.60980356
• 摩尔折射率: 93.0494 cm^3
• 极化性: 34.76189 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.04
• LOG S: -2.52
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3